N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide

C22H27N7O — CID 58513241

About N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide

N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide (PubChem CID 58513241) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide
• PubChem CID: 58513241
• Molecular Formula: C22H27N7O
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.23
• IUPAC Name: N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide
• SMILES: Cc1nc(N)nc(N2CCC(NC(=O)C3CCC3)CC2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C22H27N7O/c1-14-18(7-5-15-6-8-19(23)25-13-15)20(28-22(24)26-14)29-11-9-17(10-12-29)27-21(30)16-3-2-4-16/h6,8,13,16-17H,2-4,9-12H2,1H3,(H2,23,25)(H,27,30)(H2,24,26,28)
• InChIKey: PMJQHEXKZJKBHZ-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 123.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide?

The IUPAC name of N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide (CID 58513241) is N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide is Cc1nc(N)nc(N2CCC(NC(=O)C3CCC3)CC2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide?

The InChIKey is PMJQHEXKZJKBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-14-18(7-5-15-6-8-19(23)25-13-15)20(28-22(24)26-14)29-11-9-17(10-12-29)27-21(30)16-3-2-4-16/h6,8,13,16-17H,2-4,9-12H2,1H3,(H2,23,25)(H,27,30)(H2,24,26,28).

What are the key properties of N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide?

N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide has a molecular weight of 405.51 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]cyclobutanecarboxamide is sourced from PubChem (CID 58513241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).