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

C24H25ClN6O3 — CID 10227692

IUPAC8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(Cn2c(=O)cc(-c3nccn3C)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIInChI=1S/C24H25ClN6O3/c1-29-9-7-26-22(29)17-11-21(33)31(13-15-5-6-20(34-2)19(25)10-15)23-18(17)12-27-24(28-23)30-8-3-4-16(30)14-32/h5-7,9-12,16,32H,3-4,8,13-14H2,1-2H3/t16-/m0/s1
InChIKeyKYRQIIVLDAOATK-INIZCTEOSA-N
MW480.96 g/mol
LogP2.86
Rot. Bonds6

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

8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 10227692) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID10227692
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC Name8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(Cn2c(=O)cc(-c3nccn3C)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIInChI=1S/C24H25ClN6O3/c1-29-9-7-26-22(29)17-11-21(33)31(13-15-5-6-20(34-2)19(25)10-15)23-18(17)12-27-24(28-23)30-8-3-4-16(30)14-32/h5-7,9-12,16,32H,3-4,8,13-14H2,1-2H3/t16-/m0/s1
InChIKeyKYRQIIVLDAOATK-INIZCTEOSA-N
XLogP2.86
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 10227692) is 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[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-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is COc1ccc(Cn2c(=O)cc(-c3nccn3C)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-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KYRQIIVLDAOATK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c1-29-9-7-26-22(29)17-11-21(33)31(13-15-5-6-20(34-2)19(25)10-15)23-18(17)12-27-24(28-23)30-8-3-4-16(30)14-32/h5-7,9-12,16,32H,3-4,8,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?
8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 480.96 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10227692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).