8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one

C25H24ClN5O3 — CID 10299334

IUPAC8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(Cn2c(=O)cc(-c3ccccn3)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIInChI=1S/C25H24ClN5O3/c1-34-22-8-7-16(11-20(22)26)14-31-23(33)12-18(21-6-2-3-9-27-21)19-13-28-25(29-24(19)31)30-10-4-5-17(30)15-32/h2-3,6-9,11-13,17,32H,4-5,10,14-15H2,1H3/t17-/m0/s1
InChIKeyMKENMLADARUDLW-KRWDZBQOSA-N
MW477.95 g/mol
LogP3.52
Rot. Bonds6

About 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one

8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 10299334) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID10299334
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(Cn2c(=O)cc(-c3ccccn3)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIInChI=1S/C25H24ClN5O3/c1-34-22-8-7-16(11-20(22)26)14-31-23(33)12-18(21-6-2-3-9-27-21)19-13-28-25(29-24(19)31)30-10-4-5-17(30)15-32/h2-3,6-9,11-13,17,32H,4-5,10,14-15H2,1H3/t17-/m0/s1
InChIKeyMKENMLADARUDLW-KRWDZBQOSA-N
XLogP3.52
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 10299334) is 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one is COc1ccc(Cn2c(=O)cc(-c3ccccn3)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl.
What is the InChIKey of 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MKENMLADARUDLW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-34-22-8-7-16(11-20(22)26)14-31-23(33)12-18(21-6-2-3-9-27-21)19-13-28-25(29-24(19)31)30-10-4-5-17(30)15-32/h2-3,6-9,11-13,17,32H,4-5,10,14-15H2,1H3/t17-/m0/s1.
What are the key properties of 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one?
8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 477.95 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10299334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).