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

C20H29N7O2S — CID 170131491

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

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(3-methylsulfonylpropylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine (PubChem CID 170131491) has the molecular formula C20H29N7O2S and a molecular weight of 431.57 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(3-methylsulfonylpropylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(3-methylsulfonylpropylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine
• PubChem CID: 170131491
• Molecular Formula: C20H29N7O2S
• Molecular Weight: 431.57 g/mol
• Exact Mass: 431.21
• IUPAC Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(3-methylsulfonylpropylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine
• SMILES: CS(=O)(=O)CCCNCC12CC(C1)N(c1nccc(Nc3cc(C4CC4)[nH]n3)n1)C2
• InChI: InChI=1S/C20H29N7O2S/c1-30(28,29)8-2-6-21-12-20-10-15(11-20)27(13-20)19-22-7-5-17(24-19)23-18-9-16(25-26-18)14-3-4-14/h5,7,9,14-15,21H,2-4,6,8,10-13H2,1H3,(H2,22,23,24,25,26)
• InChIKey: SEHPKFDUMYLJGJ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.57
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(3-methylsulfonylpropylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine (CID 170131491) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(3-methylsulfonylpropylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine.

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

The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(3-methylsulfonylpropylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine is CS(=O)(=O)CCCNCC12CC(C1)N(c1nccc(Nc3cc(C4CC4)[nH]n3)n1)C2.

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

The InChIKey is SEHPKFDUMYLJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2S/c1-30(28,29)8-2-6-21-12-20-10-15(11-20)27(13-20)19-22-7-5-17(24-19)23-18-9-16(25-26-18)14-3-4-14/h5,7,9,14-15,21H,2-4,6,8,10-13H2,1H3,(H2,22,23,24,25,26).

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

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(3-methylsulfonylpropylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine has a molecular weight of 431.57 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(3-methylsulfonylpropylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 170131491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).