6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C23H22Cl2N6O2 — CID 146235476

About 6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235476) has the molecular formula C23H22Cl2N6O2 and a molecular weight of 485.38 g/mol. Its IUPAC name is 6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235476
• Molecular Formula: C23H22Cl2N6O2
• Molecular Weight: 485.38 g/mol
• Exact Mass: 484.12
• IUPAC Name: 6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C3CC3)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C23H22Cl2N6O2/c1-3-18(32)29-9-10-30(13(2)12-29)21-16-11-17(24)19(25)27-22(16)31(23(33)28-21)20-15(14-6-7-14)5-4-8-26-20/h3-5,8,11,13-14H,1,6-7,9-10,12H2,2H3/t13-/m0/s1
• InChIKey: GBMBREFLFADWGP-ZDUSSCGKSA-N
• XLogP: 3.58
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.38
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235476) is 6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C3CC3)c3nc(Cl)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is GBMBREFLFADWGP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22Cl2N6O2/c1-3-18(32)29-9-10-30(13(2)12-29)21-16-11-17(24)19(25)27-22(16)31(23(33)28-21)20-15(14-6-7-14)5-4-8-26-20/h3-5,8,11,13-14H,1,6-7,9-10,12H2,2H3/t13-/m0/s1.

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

6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 485.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-1-(3-cyclopropyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).