[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone

C23H28N6O — CID 154563924

About [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone

[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 154563924) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

• Compound Name: [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
• PubChem CID: 154563924
• Molecular Formula: C23H28N6O
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.23
• IUPAC Name: [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
• SMILES: CC(C)Cc1cc(C(=O)N2CCc3c(-c4ccccc4)nn(C)c3CC2)nc(N)n1
• InChI: InChI=1S/C23H28N6O/c1-15(2)13-17-14-19(26-23(24)25-17)22(30)29-11-9-18-20(10-12-29)28(3)27-21(18)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H2,24,25,26)
• InChIKey: CPXIDOBFNWMGOJ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

The IUPAC name of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (CID 154563924) is [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.

What is the SMILES notation for [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

The canonical SMILES for [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is CC(C)Cc1cc(C(=O)N2CCc3c(-c4ccccc4)nn(C)c3CC2)nc(N)n1.

What is the InChIKey of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

The InChIKey is CPXIDOBFNWMGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-15(2)13-17-14-19(26-23(24)25-17)22(30)29-11-9-18-20(10-12-29)28(3)27-21(18)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H2,24,25,26).

What are the key properties of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 404.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 154563924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).