7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one

C27H31ClN6O2 — CID 146236046

About 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one

7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146236046) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146236046
• Molecular Formula: C27H31ClN6O2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.22
• IUPAC Name: 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3nc(N4CCC4)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C27H31ClN6O2/c1-4-9-19-10-6-7-11-22(19)34-25-20(16-21(28)26(29-25)31-12-8-13-31)24(30-27(34)36)33-15-14-32(17-18(33)3)23(35)5-2/h5-7,10-11,16,18H,2,4,8-9,12-15,17H2,1,3H3/t18-/m0/s1
• InChIKey: BOMFZNBLNRYMQP-SFHVURJKSA-N
• XLogP: 3.82
• TPSA: 74.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
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 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146236046) is 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3nc(N4CCC4)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is BOMFZNBLNRYMQP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-4-9-19-10-6-7-11-22(19)34-25-20(16-21(28)26(29-25)31-12-8-13-31)24(30-27(34)36)33-15-14-32(17-18(33)3)23(35)5-2/h5-7,10-11,16,18H,2,4,8-9,12-15,17H2,1,3H3/t18-/m0/s1.

What are the key properties of 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 507.04 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(azetidin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146236046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).