6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

C34H33ClN6O4 — CID 160860177

About 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160860177) has the molecular formula C34H33ClN6O4 and a molecular weight of 625.13 g/mol. Its IUPAC name is 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160860177
• Molecular Formula: C34H33ClN6O4
• Molecular Weight: 625.13 g/mol
• Exact Mass: 624.23
• IUPAC Name: 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4cccnc4)nc3n(Cc3cccc(CC(=O)/C=C/CN(C)C)c3)c2=O)c1
• InChI: InChI=1S/C34H33ClN6O4/c1-40(2)13-7-11-26(42)15-22-8-5-9-23(14-22)21-41-32-24(19-37-34(39-32)38-25-10-6-12-36-20-25)16-29(33(41)43)28-17-27(44-3)18-30(45-4)31(28)35/h5-12,14,16-20H,13,15,21H2,1-4H3,(H,37,38,39)/b11-7+
• InChIKey: UUKWANIHHKPZBG-YRNVUSSQSA-N
• XLogP: 5.55
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.13
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 160860177) is 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4cccnc4)nc3n(Cc3cccc(CC(=O)/C=C/CN(C)C)c3)c2=O)c1.

What is the InChIKey of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UUKWANIHHKPZBG-YRNVUSSQSA-N. The full InChI is InChI=1S/C34H33ClN6O4/c1-40(2)13-7-11-26(42)15-22-8-5-9-23(14-22)21-41-32-24(19-37-34(39-32)38-25-10-6-12-36-20-25)16-29(33(41)43)28-17-27(44-3)18-30(45-4)31(28)35/h5-12,14,16-20H,13,15,21H2,1-4H3,(H,37,38,39)/b11-7+.

What are the key properties of 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 625.13 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160860177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).