6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one

C27H31ClF2N6O4 — CID 118295891

About 6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295891) has the molecular formula C27H31ClF2N6O4 and a molecular weight of 577.03 g/mol. Its IUPAC name is 6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295891
• Molecular Formula: C27H31ClF2N6O4
• Molecular Weight: 577.03 g/mol
• Exact Mass: 576.21
• IUPAC Name: 6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCC(F)F)nc32)CC1
• InChI: InChI=1S/C27H31ClF2N6O4/c1-4-23(37)35-10-8-34(9-11-35)6-5-7-36-25-17(15-31-27(33-25)32-16-22(29)30)12-20(26(36)38)19-13-18(39-2)14-21(40-3)24(19)28/h4,12-15,22H,1,5-11,16H2,2-3H3,(H,31,32,33)
• InChIKey: KVNSXBAQSWMTDX-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.03
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one (CID 118295891) is 6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(CCCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCC(F)F)nc32)CC1.

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

The InChIKey is KVNSXBAQSWMTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N6O4/c1-4-23(37)35-10-8-34(9-11-35)6-5-7-36-25-17(15-31-27(33-25)32-16-22(29)30)12-20(26(36)38)19-13-18(39-2)14-21(40-3)24(19)28/h4,12-15,22H,1,5-11,16H2,2-3H3,(H,31,32,33).

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

6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 577.03 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).