1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C27H31N7O — CID 138536304

About 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536304) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138536304
• Molecular Formula: C27H31N7O
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.26
• IUPAC Name: 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CNCCC5)ncc3c(=O)n2C2CC2)n1
• InChI: InChI=1S/C27H31N7O/c1-27(2,3)22-7-4-8-23(31-22)34-24-21(25(35)33(34)20-11-12-20)16-29-26(32-24)30-19-10-9-17-6-5-13-28-15-18(17)14-19/h4,7-10,14,16,20,28H,5-6,11-13,15H2,1-3H3,(H,29,30,32)
• InChIKey: FHDFNZCXCXEQSQ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138536304) is 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CNCCC5)ncc3c(=O)n2C2CC2)n1.

What is the InChIKey of 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is FHDFNZCXCXEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-27(2,3)22-7-4-8-23(31-22)34-24-21(25(35)33(34)20-11-12-20)16-29-26(32-24)30-19-10-9-17-6-5-13-28-15-18(17)14-19/h4,7-10,14,16,20,28H,5-6,11-13,15H2,1-3H3,(H,29,30,32).

What are the key properties of 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 469.59 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).