Molecule ID: 25262965

IUPAC Name: [5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol

Description: The molecule is a pyridopyrimidine that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by (3S)-3-methylmorpholin-4-yl groups and at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is an mTOR complex 1/2 (mTORC1/2) dual inhibitor [mTOR = mammalian target of rapamycin]. It has a role as a mTOR inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of benzyl alcohols, a tertiary amino compound, a pyridopyrimidine and a member of morpholines.

SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][C][O]

InChI: InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 2.6