N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine

C21H31N7O — CID 169170036

About N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine

N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine (PubChem CID 169170036) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine
• PubChem CID: 169170036
• Molecular Formula: C21H31N7O
• Molecular Weight: 397.53 g/mol
• Exact Mass: 397.26
• IUPAC Name: N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine
• SMILES: COCCNCC12CC(C1)N(c1nccc(Nc3cc(C4CCCC4)[nH]n3)n1)C2
• InChI: InChI=1S/C21H31N7O/c1-29-9-8-22-13-21-11-16(12-21)28(14-21)20-23-7-6-18(25-20)24-19-10-17(26-27-19)15-4-2-3-5-15/h6-7,10,15-16,22H,2-5,8-9,11-14H2,1H3,(H2,23,24,25,26,27)
• InChIKey: JQBIIEVHWYQHLK-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 90.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.53
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine?

The IUPAC name of N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine (CID 169170036) is N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine.

What is the SMILES notation for N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine?

The canonical SMILES for N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine is COCCNCC12CC(C1)N(c1nccc(Nc3cc(C4CCCC4)[nH]n3)n1)C2.

What is the InChIKey of N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine?

The InChIKey is JQBIIEVHWYQHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-29-9-8-22-13-21-11-16(12-21)28(14-21)20-23-7-6-18(25-20)24-19-10-17(26-27-19)15-4-2-3-5-15/h6-7,10,15-16,22H,2-5,8-9,11-14H2,1H3,(H2,23,24,25,26,27).

What are the key properties of N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine?

N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine has a molecular weight of 397.53 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 169170036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).