6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one

C34H38ClN7O5 — CID 121470914

About 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 121470914) has the molecular formula C34H38ClN7O5 and a molecular weight of 660.18 g/mol. Its IUPAC name is 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 121470914
• Molecular Formula: C34H38ClN7O5
• Molecular Weight: 660.18 g/mol
• Exact Mass: 659.26
• IUPAC Name: 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CC(OCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
• InChI: InChI=1S/C34H38ClN7O5/c1-5-30(43)41-20-26(21-41)47-15-14-42-32-22(16-28(33(42)44)27-17-25(45-3)18-29(46-4)31(27)35)19-36-34(38-32)37-23-6-8-24(9-7-23)40-12-10-39(2)11-13-40/h5-9,16-19,26H,1,10-15,20-21H2,2-4H3,(H,36,37,38)
• InChIKey: PCCAJQQGZBWUOL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.18
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (CID 121470914) is 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(OCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.

What is the InChIKey of 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

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

What are the key properties of 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 660.18 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-3,5-dimethoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 121470914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).