[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone

C31H35ClN6O — CID 58072615

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone (PubChem CID 58072615) has the molecular formula C31H35ClN6O and a molecular weight of 543.12 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone
• PubChem CID: 58072615
• Molecular Formula: C31H35ClN6O
• Molecular Weight: 543.12 g/mol
• Exact Mass: 542.26
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC(C4CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C31H35ClN6O/c1-3-28-26(7-4-21-5-9-29(33)34-19-21)30(36-20-35-28)24-6-8-25(27(32)18-24)31(39)38-16-12-23(13-17-38)22-10-14-37(2)15-11-22/h5-6,8-9,18-20,22-23H,3,10-17H2,1-2H3,(H2,33,34)
• InChIKey: DTQXIDCSUXJTTK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.12
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone (CID 58072615) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(C4CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone?

The InChIKey is DTQXIDCSUXJTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O/c1-3-28-26(7-4-21-5-9-29(33)34-19-21)30(36-20-35-28)24-6-8-25(27(32)18-24)31(39)38-16-12-23(13-17-38)22-10-14-37(2)15-11-22/h5-6,8-9,18-20,22-23H,3,10-17H2,1-2H3,(H2,33,34).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 543.12 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58072615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).