[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C28H31N9O2 — CID 67294537

About [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67294537) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
• PubChem CID: 67294537
• Molecular Formula: C28H31N9O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
• SMILES: Nc1c(C2CC2)c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc4c(c3)CCCC4O)cnn12
• InChI: InChI=1S/C28H31N9O2/c29-25-22(14-4-5-14)24(16-9-18-6-7-19(10-16)36(18)28(39)26-31-13-32-35-26)34-27-20(12-33-37(25)27)17-8-15-2-1-3-21(38)23(15)30-11-17/h8,11-14,16,18-19,21,38H,1-7,9-10,29H2,(H,31,32,35)/t16?,18-,19+,21?
• InChIKey: BJRYJNZLMJXMTR-YWZGKXPZSA-N
• XLogP: 3.29
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

The IUPAC name of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 67294537) is [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

What is the SMILES notation for [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

The canonical SMILES for [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is Nc1c(C2CC2)c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc4c(c3)CCCC4O)cnn12.

What is the InChIKey of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

The InChIKey is BJRYJNZLMJXMTR-YWZGKXPZSA-N. The full InChI is InChI=1S/C28H31N9O2/c29-25-22(14-4-5-14)24(16-9-18-6-7-19(10-16)36(18)28(39)26-31-13-32-35-26)34-27-20(12-33-37(25)27)17-8-15-2-1-3-21(38)23(15)30-11-17/h8,11-14,16,18-19,21,38H,1-7,9-10,29H2,(H,31,32,35)/t16?,18-,19+,21?.

What are the key properties of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?

[(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 525.62 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-[7-amino-6-cyclopropyl-3-(8-hydroxy-5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 67294537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).