1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile

C28H33N7O — CID 138554011

About 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile

1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 138554011) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile
• PubChem CID: 138554011
• Molecular Formula: C28H33N7O
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.27
• IUPAC Name: 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile
• SMILES: CC(C)N1C(O)c2cc(C#N)c(Nc3ccc4c(c3)CCNC4)nc2N1c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C28H33N7O/c1-17(2)34-27(36)23-13-20(15-29)25(32-21-7-6-19-16-30-10-8-18(19)12-21)33-26(23)35(34)22-9-11-31-24(14-22)28(3,4)5/h6-7,9,11-14,17,27,30,36H,8,10,16H2,1-5H3,(H,32,33)
• InChIKey: FHNLAQZDZDIHLG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 100.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile?

The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 138554011) is 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile is CC(C)N1C(O)c2cc(C#N)c(Nc3ccc4c(c3)CCNC4)nc2N1c1ccnc(C(C)(C)C)c1.

What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile?

The InChIKey is FHNLAQZDZDIHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-17(2)34-27(36)23-13-20(15-29)25(32-21-7-6-19-16-30-10-8-18(19)12-21)33-26(23)35(34)22-9-11-31-24(14-22)28(3,4)5/h6-7,9,11-14,17,27,30,36H,8,10,16H2,1-5H3,(H,32,33).

What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile?

1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 483.62 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-4-pyridinyl)-3-hydroxy-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 138554011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).