molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine

C21H29N5 — CID 161066335

About molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine

molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine (PubChem CID 161066335) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine
• PubChem CID: 161066335
• Molecular Formula: C21H29N5
• Molecular Weight: 351.50 g/mol
• Exact Mass: 351.24
• IUPAC Name: molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine
• SMILES: CC(C)C[C@@H]1CC(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@@H]1N.[H][H]
• InChI: InChI=1S/C21H27N5.H2/c1-13(2)11-15-12-14(8-9-17(15)22)18-6-3-7-19(24-18)20-16-5-4-10-23-21(16)26-25-20;/h3-7,10,13-15,17H,8-9,11-12,22H2,1-2H3,(H,23,25,26);1H/t14?,15-,17+;/m1./s1
• InChIKey: UEBMOHWYAFPQBD-MIZXEDDPSA-N
• XLogP: 4.52
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.50
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine?

The IUPAC name of molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine (CID 161066335) is molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine.

What is the SMILES notation for molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine?

The canonical SMILES for molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine is CC(C)C[C@@H]1CC(c2cccc(-c3[nH]nc4ncccc34)n2)CC[C@@H]1N.[H][H].

What is the InChIKey of molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine?

The InChIKey is UEBMOHWYAFPQBD-MIZXEDDPSA-N. The full InChI is InChI=1S/C21H27N5.H2/c1-13(2)11-15-12-14(8-9-17(15)22)18-6-3-7-19(24-18)20-16-5-4-10-23-21(16)26-25-20;/h3-7,10,13-15,17H,8-9,11-12,22H2,1-2H3,(H,23,25,26);1H/t14?,15-,17+;/m1./s1.

What are the key properties of molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine?

molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine has a molecular weight of 351.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;trans-(1S,2R)-2-(2-methylpropyl)-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]cyclohexan-1-amine is sourced from PubChem (CID 161066335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).