6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one

C29H33N5O2 — CID 140762383

IUPAC6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cccc(CO)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H33N5O2/c1-19-10-20(2)12-22(11-19)25-14-31-28-27(26(25)16-33(3)15-23-7-5-9-30-23)29(36)34(18-32-28)24-8-4-6-21(13-24)17-35/h4,6,8,10-14,18,23,30,35H,5,7,9,15-17H2,1-3H3/t23-/m0/s1
InChIKeyAIECZQRHAPMGJO-QHCPKHFHSA-N
MW483.62 g/mol
LogP3.74
Rot. Bonds7

About 6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one

6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 140762383) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID140762383
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cccc(CO)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H33N5O2/c1-19-10-20(2)12-22(11-19)25-14-31-28-27(26(25)16-33(3)15-23-7-5-9-30-23)29(36)34(18-32-28)24-8-4-6-21(13-24)17-35/h4,6,8,10-14,18,23,30,35H,5,7,9,15-17H2,1-3H3/t23-/m0/s1
InChIKeyAIECZQRHAPMGJO-QHCPKHFHSA-N
XLogP3.74
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 140762383) is 6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(CO)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is AIECZQRHAPMGJO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-19-10-20(2)12-22(11-19)25-14-31-28-27(26(25)16-33(3)15-23-7-5-9-30-23)29(36)34(18-32-28)24-8-4-6-21(13-24)17-35/h4,6,8,10-14,18,23,30,35H,5,7,9,15-17H2,1-3H3/t23-/m0/s1.
What are the key properties of 6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?
6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 483.62 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)-3-[3-(hydroxymethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 140762383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).