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

C27H28ClN5O3 — CID 140762358

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

6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 140762358) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 140762358
• Molecular Formula: C27H28ClN5O3
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.19
• IUPAC Name: 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
• SMILES: CN(Cc1c(-c2cc(Cl)cc(CO)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
• InChI: InChI=1S/C27H28ClN5O3/c1-32(13-20-4-3-7-29-20)14-24-23(18-8-17(15-34)9-19(28)10-18)12-30-26-25(24)27(36)33(16-31-26)21-5-2-6-22(35)11-21/h2,5-6,8-12,16,20,29,34-35H,3-4,7,13-15H2,1H3/t20-/m0/s1
• InChIKey: OODSGFQICUQBDQ-FQEVSTJZSA-N
• XLogP: 3.48
• TPSA: 103.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 140762358) is 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is CN(Cc1c(-c2cc(Cl)cc(CO)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1.

What is the InChIKey of 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is OODSGFQICUQBDQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-32(13-20-4-3-7-29-20)14-24-23(18-8-17(15-34)9-19(28)10-18)12-30-26-25(24)27(36)33(16-31-26)21-5-2-6-22(35)11-21/h2,5-6,8-12,16,20,29,34-35H,3-4,7,13-15H2,1H3/t20-/m0/s1.

What are the key properties of 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one?

6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 506.01 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-5-(hydroxymethyl)phenyl]-3-(3-hydroxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 140762358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).