1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile

C28H31N7O — CID 138537909

About 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile

1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile (PubChem CID 138537909) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile
• PubChem CID: 138537909
• Molecular Formula: C28H31N7O
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.26
• IUPAC Name: 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)c(C#N)c2n1-c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C28H31N7O/c1-17(2)34-27(36)23-16-32-26(33-20-7-6-19-15-30-10-8-18(19)12-20)22(14-29)25(23)35(34)21-9-11-31-24(13-21)28(3,4)5/h6-7,9,11-13,16-17,30H,8,10,15H2,1-5H3,(H,32,33)
• InChIKey: GKTCKVQDBIXIHE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 100.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile?

The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile (CID 138537909) is 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile.

What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile?

The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)c(C#N)c2n1-c1ccnc(C(C)(C)C)c1.

What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile?

The InChIKey is GKTCKVQDBIXIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-17(2)34-27(36)23-16-32-26(33-20-7-6-19-15-30-10-8-18(19)12-20)22(14-29)25(23)35(34)21-9-11-31-24(13-21)28(3,4)5/h6-7,9,11-13,16-17,30H,8,10,15H2,1-5H3,(H,32,33).

What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile?

1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile has a molecular weight of 481.60 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridine-7-carbonitrile is sourced from PubChem (CID 138537909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).