(E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide

C32H30Cl2N8O4 — CID 166876243

About (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 166876243) has the molecular formula C32H30Cl2N8O4 and a molecular weight of 661.55 g/mol. Its IUPAC name is (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 166876243
• Molecular Formula: C32H30Cl2N8O4
• Molecular Weight: 661.55 g/mol
• Exact Mass: 660.18
• IUPAC Name: (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccncn4)nc3n(Cc3cccc(NC(=O)/C=C/CN(C)C)c3)c2=O)c1Cl
• InChI: InChI=1S/C32H30Cl2N8O4/c1-41(2)12-6-9-26(43)38-21-8-5-7-19(13-21)17-42-30-20(16-36-32(40-30)39-25-10-11-35-18-37-25)14-22(31(42)44)27-28(33)23(45-3)15-24(46-4)29(27)34/h5-11,13-16,18H,12,17H2,1-4H3,(H,38,43)(H,35,36,37,39,40)/b9-6+
• InChIKey: VTRKBRCYTAVIAD-RMKNXTFCSA-N
• XLogP: 5.42
• TPSA: 136.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
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 (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 166876243) is (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide?

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

What is the InChIKey of (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is VTRKBRCYTAVIAD-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H30Cl2N8O4/c1-41(2)12-6-9-26(43)38-21-8-5-7-19(13-21)17-42-30-20(16-36-32(40-30)39-25-10-11-35-18-37-25)14-22(31(42)44)27-28(33)23(45-3)15-24(46-4)29(27)34/h5-11,13-16,18H,12,17H2,1-4H3,(H,38,43)(H,35,36,37,39,40)/b9-6+.

What are the key properties of (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 661.55 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyrimidin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 166876243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).