N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

C39H38Cl2N6O5 — CID 161494322

About N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide (PubChem CID 161494322) has the molecular formula C39H38Cl2N6O5 and a molecular weight of 741.68 g/mol. Its IUPAC name is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 161494322
• Molecular Formula: C39H38Cl2N6O5
• Molecular Weight: 741.68 g/mol
• Exact Mass: 740.23
• IUPAC Name: N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(Cn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(Nc4c(C)cccc4CC(=O)/C=C/CN(C)C)nc32)cc1
• InChI: InChI=1S/C39H38Cl2N6O5/c1-7-32(49)43-27-15-13-24(14-16-27)22-47-37-26(19-29(38(47)50)33-34(40)30(51-5)20-31(52-6)35(33)41)21-42-39(45-37)44-36-23(2)10-8-11-25(36)18-28(48)12-9-17-46(3)4/h7-16,19-21H,1,17-18,22H2,2-6H3,(H,43,49)(H,42,44,45)/b12-9+
• InChIKey: ZXNFNPUWOBBIEG-FMIVXFBMSA-N
• XLogP: 7.24
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.68
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
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 N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide (CID 161494322) is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(Nc4c(C)cccc4CC(=O)/C=C/CN(C)C)nc32)cc1.

What is the InChIKey of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is ZXNFNPUWOBBIEG-FMIVXFBMSA-N. The full InChI is InChI=1S/C39H38Cl2N6O5/c1-7-32(49)43-27-15-13-24(14-16-27)22-47-37-26(19-29(38(47)50)33-34(40)30(51-5)20-31(52-6)35(33)41)21-42-39(45-37)44-36-23(2)10-8-11-25(36)18-28(48)12-9-17-46(3)4/h7-16,19-21H,1,17-18,22H2,2-6H3,(H,43,49)(H,42,44,45)/b12-9+.

What are the key properties of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide?

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 741.68 g/mol, XLogP of 7.24, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-6-methylanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 161494322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).