6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one

C28H26ClFN6O2 — CID 146235182

About 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235182) has the molecular formula C28H26ClFN6O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235182
• Molecular Formula: C28H26ClFN6O2
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.18
• IUPAC Name: 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(Nc2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C1
• InChI: InChI=1S/C28H26ClFN6O2/c1-5-22(37)35-13-17(14-35)32-26-19-12-20(29)24(18-8-6-7-9-21(18)30)33-27(19)36(28(38)34-26)25-16(4)10-11-31-23(25)15(2)3/h5-12,15,17H,1,13-14H2,2-4H3,(H,32,34,38)
• InChIKey: JWUQXGBTBFSGSF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one (CID 146235182) is 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(Nc2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C1.

What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is JWUQXGBTBFSGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O2/c1-5-22(37)35-13-17(14-35)32-26-19-12-20(29)24(18-8-6-7-9-21(18)30)33-27(19)36(28(38)34-26)25-16(4)10-11-31-23(25)15(2)3/h5-12,15,17H,1,13-14H2,2-4H3,(H,32,34,38).

What are the key properties of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 533.01 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(1-prop-2-enoylazetidin-3-yl)amino]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).