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

C33H38ClN7O4 — CID 86291937

About N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86291937) has the molecular formula C33H38ClN7O4 and a molecular weight of 632.17 g/mol. Its IUPAC name is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86291937
• Molecular Formula: C33H38ClN7O4
• Molecular Weight: 632.17 g/mol
• Exact Mass: 631.27
• IUPAC Name: N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-methylpiperazin-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(C)CC4)nc32)cc1
• InChI: InChI=1S/C33H38ClN7O4/c1-5-29(42)37-24-8-6-22(7-9-24)10-12-41-31-23(21-36-33(38-31)35-11-13-40-16-14-39(2)15-17-40)18-27(32(41)43)26-19-25(44-3)20-28(45-4)30(26)34/h5-9,18-21H,1,10-17H2,2-4H3,(H,37,42)(H,35,36,38)
• InChIKey: QKMKYYPXMLXAQK-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.17
LogP ≤ 5	4.16
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-methylpiperazin-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-methylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86291937) is N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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(C)CC4)nc32)cc1.

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

The InChIKey is QKMKYYPXMLXAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN7O4/c1-5-29(42)37-24-8-6-22(7-9-24)10-12-41-31-23(21-36-33(38-31)35-11-13-40-16-14-39(2)15-17-40)18-27(32(41)43)26-19-25(44-3)20-28(45-4)30(26)34/h5-9,18-21H,1,10-17H2,2-4H3,(H,37,42)(H,35,36,38).

What are the key properties of N-[4-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 632.17 g/mol, XLogP of 4.16, 12 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-methylpiperazin-1-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86291937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).