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

C21H23ClN4O3 — CID 10158747

IUPAC8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(Cn2c(=O)cc(C)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-13-8-19(28)26(11-14-5-6-18(29-2)17(22)9-14)20-16(13)10-23-21(24-20)25-7-3-4-15(25)12-27/h5-6,8-10,15,27H,3-4,7,11-12H2,1-2H3/t15-/m0/s1
InChIKeyQLSMZPSUVVCQRD-HNNXBMFYSA-N
MW414.89 g/mol
LogP2.77
Rot. Bonds5

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

8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 10158747) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID10158747
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(Cn2c(=O)cc(C)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-13-8-19(28)26(11-14-5-6-18(29-2)17(22)9-14)20-16(13)10-23-21(24-20)25-7-3-4-15(25)12-27/h5-6,8-10,15,27H,3-4,7,11-12H2,1-2H3/t15-/m0/s1
InChIKeyQLSMZPSUVVCQRD-HNNXBMFYSA-N
XLogP2.77
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 10158747) is 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[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-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one is COc1ccc(Cn2c(=O)cc(C)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-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QLSMZPSUVVCQRD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-13-8-19(28)26(11-14-5-6-18(29-2)17(22)9-14)20-16(13)10-23-21(24-20)25-7-3-4-15(25)12-27/h5-6,8-10,15,27H,3-4,7,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one?
8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 414.89 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10158747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).