[2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone

C27H36N6O — CID 123873523

About [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone

[2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone (PubChem CID 123873523) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone
• PubChem CID: 123873523
• Molecular Formula: C27H36N6O
• Molecular Weight: 460.63 g/mol
• Exact Mass: 460.30
• IUPAC Name: [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone
• SMILES: Cc1ccc(NC(C)C)c(C(=O)N2CCCCC2c2cc3nc(C)c(C)c(N4CCC4)n3n2)c1
• InChI: InChI=1S/C27H36N6O/c1-17(2)28-22-11-10-18(3)15-21(22)27(34)32-14-7-6-9-24(32)23-16-25-29-20(5)19(4)26(33(25)30-23)31-12-8-13-31/h10-11,15-17,24,28H,6-9,12-14H2,1-5H3
• InChIKey: QDVGWQCCQVYLHA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone?

The IUPAC name of [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone (CID 123873523) is [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone.

What is the SMILES notation for [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone?

The canonical SMILES for [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone is Cc1ccc(NC(C)C)c(C(=O)N2CCCCC2c2cc3nc(C)c(C)c(N4CCC4)n3n2)c1.

What is the InChIKey of [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone?

The InChIKey is QDVGWQCCQVYLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O/c1-17(2)28-22-11-10-18(3)15-21(22)27(34)32-14-7-6-9-24(32)23-16-25-29-20(5)19(4)26(33(25)30-23)31-12-8-13-31/h10-11,15-17,24,28H,6-9,12-14H2,1-5H3.

What are the key properties of [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone?

[2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone has a molecular weight of 460.63 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-(azetidin-1-yl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(propan-2-ylamino)phenyl]methanone is sourced from PubChem (CID 123873523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).