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

C34H38ClN7O5 — CID 86292714

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

N-[4-[2-[2-[2-(4-acetylpiperazin-1-yl)ethylamino]-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86292714) has the molecular formula C34H38ClN7O5 and a molecular weight of 660.18 g/mol. Its IUPAC name is N-[4-[2-[2-[2-(4-acetylpiperazin-1-yl)ethylamino]-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[2-(4-acetylpiperazin-1-yl)ethylamino]-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86292714
• Molecular Formula: C34H38ClN7O5
• Molecular Weight: 660.18 g/mol
• Exact Mass: 659.26
• IUPAC Name: N-[4-[2-[2-[2-(4-acetylpiperazin-1-yl)ethylamino]-6-(2-chloro-3,5-dimethoxyphenyl)-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(C(C)=O)CC4)nc32)cc1
• InChI: InChI=1S/C34H38ClN7O5/c1-5-30(44)38-25-8-6-23(7-9-25)10-12-42-32-24(18-28(33(42)45)27-19-26(46-3)20-29(47-4)31(27)35)21-37-34(39-32)36-11-13-40-14-16-41(17-15-40)22(2)43/h5-9,18-21H,1,10-17H2,2-4H3,(H,38,44)(H,36,37,39)
• InChIKey: SSAQRWZRJUXBMY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.18
LogP ≤ 5	4.07
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-[2-[2-(4-acetylpiperazin-1-yl)ethylamino]-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[2-[2-[2-(4-acetylpiperazin-1-yl)ethylamino]-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86292714) is N-[4-[2-[2-[2-(4-acetylpiperazin-1-yl)ethylamino]-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-[2-[2-[2-(4-acetylpiperazin-1-yl)ethylamino]-6-(2-chloro-3,5-dimethoxyphenyl)-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(C(C)=O)CC4)nc32)cc1.

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

The InChIKey is SSAQRWZRJUXBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN7O5/c1-5-30(44)38-25-8-6-23(7-9-25)10-12-42-32-24(18-28(33(42)45)27-19-26(46-3)20-29(47-4)31(27)35)21-37-34(39-32)36-11-13-40-14-16-41(17-15-40)22(2)43/h5-9,18-21H,1,10-17H2,2-4H3,(H,38,44)(H,36,37,39).

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

N-[4-[2-[2-[2-(4-acetylpiperazin-1-yl)ethylamino]-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 660.18 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[2-(4-acetylpiperazin-1-yl)ethylamino]-6-(2-chloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86292714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).