N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

C34H40ClN7O4 — CID 86292511

About N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86292511) has the molecular formula C34H40ClN7O4 and a molecular weight of 646.19 g/mol. Its IUPAC name is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86292511
• Molecular Formula: C34H40ClN7O4
• Molecular Weight: 646.19 g/mol
• Exact Mass: 645.28
• IUPAC Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCN(CC)CC4)nc32)cc1
• InChI: InChI=1S/C34H40ClN7O4/c1-5-30(43)38-25-9-7-23(8-10-25)11-13-42-32-24(19-28(33(42)44)27-20-26(45-3)21-29(46-4)31(27)35)22-37-34(39-32)36-12-14-41-17-15-40(6-2)16-18-41/h5,7-10,19-22H,1,6,11-18H2,2-4H3,(H,38,43)(H,36,37,39)
• InChIKey: YBNOWJOKCXLOKC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.19
LogP ≤ 5	4.55
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-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86292511) is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCN(CC)CC4)nc32)cc1.

What is the InChIKey of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The InChIKey is YBNOWJOKCXLOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN7O4/c1-5-30(43)38-25-9-7-23(8-10-25)11-13-42-32-24(19-28(33(42)44)27-20-26(45-3)21-29(46-4)31(27)35)22-37-34(39-32)36-12-14-41-17-15-40(6-2)16-18-41/h5,7-10,19-22H,1,6,11-18H2,2-4H3,(H,38,43)(H,36,37,39).

What are the key properties of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 646.19 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86292511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).