6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

C33H31Cl2N7O4 — CID 160618382

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160618382) has the molecular formula C33H31Cl2N7O4 and a molecular weight of 660.56 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160618382
• Molecular Formula: C33H31Cl2N7O4
• Molecular Weight: 660.56 g/mol
• Exact Mass: 659.18
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccncn4)nc3n(Cc3cccc(CC(=O)/C=C/CN(C)C)c3)c2=O)c1Cl
• InChI: InChI=1S/C33H31Cl2N7O4/c1-41(2)12-6-9-23(43)14-20-7-5-8-21(13-20)18-42-31-22(17-37-33(40-31)39-27-10-11-36-19-38-27)15-24(32(42)44)28-29(34)25(45-3)16-26(46-4)30(28)35/h5-11,13,15-17,19H,12,14,18H2,1-4H3,(H,36,37,38,39,40)/b9-6+
• InChIKey: DESRZIPLRVPBPZ-RMKNXTFCSA-N
• XLogP: 5.59
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 160618382) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccncn4)nc3n(Cc3cccc(CC(=O)/C=C/CN(C)C)c3)c2=O)c1Cl.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is DESRZIPLRVPBPZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C33H31Cl2N7O4/c1-41(2)12-6-9-23(43)14-20-7-5-8-21(13-20)18-42-31-22(17-37-33(40-31)39-27-10-11-36-19-38-27)15-24(32(42)44)28-29(34)25(45-3)16-26(46-4)30(28)35/h5-11,13,15-17,19H,12,14,18H2,1-4H3,(H,36,37,38,39,40)/b9-6+.

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 660.56 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160618382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).