(2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C25H34ClN7O — CID 42870813

About (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 42870813) has the molecular formula C25H34ClN7O and a molecular weight of 484.05 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
• PubChem CID: 42870813
• Molecular Formula: C25H34ClN7O
• Molecular Weight: 484.05 g/mol
• Exact Mass: 483.25
• IUPAC Name: (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
• SMILES: CN(C)c1nc(N2CCN(C3CCCCC3)CC2)nc2c1CN(C(=O)c1cccnc1Cl)CC2
• InChI: InChI=1S/C25H34ClN7O/c1-30(2)23-20-17-33(24(34)19-9-6-11-27-22(19)26)12-10-21(20)28-25(29-23)32-15-13-31(14-16-32)18-7-4-3-5-8-18/h6,9,11,18H,3-5,7-8,10,12-17H2,1-2H3
• InChIKey: CMKNHNYRWAGVMQ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 68.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.05
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The IUPAC name of (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 42870813) is (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

What is the SMILES notation for (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The canonical SMILES for (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CN(C)c1nc(N2CCN(C3CCCCC3)CC2)nc2c1CN(C(=O)c1cccnc1Cl)CC2.

What is the InChIKey of (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The InChIKey is CMKNHNYRWAGVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O/c1-30(2)23-20-17-33(24(34)19-9-6-11-27-22(19)26)12-10-21(20)28-25(29-23)32-15-13-31(14-16-32)18-7-4-3-5-8-18/h6,9,11,18H,3-5,7-8,10,12-17H2,1-2H3.

What are the key properties of (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

(2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 484.05 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-3-pyridinyl)-[2-(4-cyclohexylpiperazin-1-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 42870813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).