[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol

C29H38N6O3 — CID 24997275

IUPAC[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(N5CCCC5)CC4)nc3n2)cc1CO
InChIInChI=1S/C29H38N6O3/c1-20-19-38-16-15-35(20)28-24-6-7-25(21-5-8-26(37-2)22(17-21)18-36)30-27(24)31-29(32-28)34-13-9-23(10-14-34)33-11-3-4-12-33/h5-8,17,20,23,36H,3-4,9-16,18-19H2,1-2H3/t20-/m0/s1
InChIKeyOHUOKGKXGLIUGI-FQEVSTJZSA-N
MW518.66 g/mol
LogP3.48
Rot. Bonds6

About [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol

[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol (PubChem CID 24997275) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
PubChem CID24997275
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Name[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(N5CCCC5)CC4)nc3n2)cc1CO
InChIInChI=1S/C29H38N6O3/c1-20-19-38-16-15-35(20)28-24-6-7-25(21-5-8-26(37-2)22(17-21)18-36)30-27(24)31-29(32-28)34-13-9-23(10-14-34)33-11-3-4-12-33/h5-8,17,20,23,36H,3-4,9-16,18-19H2,1-2H3/t20-/m0/s1
InChIKeyOHUOKGKXGLIUGI-FQEVSTJZSA-N
XLogP3.48
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
The IUPAC name of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol (CID 24997275) is [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol.
What is the SMILES notation for [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
The canonical SMILES for [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(N5CCCC5)CC4)nc3n2)cc1CO.
What is the InChIKey of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
The InChIKey is OHUOKGKXGLIUGI-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-20-19-38-16-15-35(20)28-24-6-7-25(21-5-8-26(37-2)22(17-21)18-36)30-27(24)31-29(32-28)34-13-9-23(10-14-34)33-11-3-4-12-33/h5-8,17,20,23,36H,3-4,9-16,18-19H2,1-2H3/t20-/m0/s1.
What are the key properties of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol has a molecular weight of 518.66 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol is sourced from PubChem (CID 24997275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).