1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine

C21H30N6O — CID 176763137

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

1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine (PubChem CID 176763137) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
• PubChem CID: 176763137
• Molecular Formula: C21H30N6O
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.25
• IUPAC Name: 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine
• SMILES: CNCC12CC(C1)N(c1nccc(C(OC)c3cc(C4CCCC4)[nH]n3)n1)C2
• InChI: InChI=1S/C21H30N6O/c1-22-12-21-10-15(11-21)27(13-21)20-23-8-7-16(24-20)19(28-2)18-9-17(25-26-18)14-5-3-4-6-14/h7-9,14-15,19,22H,3-6,10-13H2,1-2H3,(H,25,26)
• InChIKey: BXQIXMYWQKZICW-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine (CID 176763137) is 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine.

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

The canonical SMILES for 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine is CNCC12CC(C1)N(c1nccc(C(OC)c3cc(C4CCCC4)[nH]n3)n1)C2.

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

The InChIKey is BXQIXMYWQKZICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-22-12-21-10-15(11-21)27(13-21)20-23-8-7-16(24-20)19(28-2)18-9-17(25-26-18)14-5-3-4-6-14/h7-9,14-15,19,22H,3-6,10-13H2,1-2H3,(H,25,26).

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

1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine has a molecular weight of 382.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)-methoxymethyl]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]-N-methylmethanamine is sourced from PubChem (CID 176763137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).