[3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C26H26ClN9O — CID 164850753

About [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850753) has the molecular formula C26H26ClN9O and a molecular weight of 516.01 g/mol. Its IUPAC name is [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

• Compound Name: [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• PubChem CID: 164850753
• Molecular Formula: C26H26ClN9O
• Molecular Weight: 516.01 g/mol
• Exact Mass: 515.19
• IUPAC Name: [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• SMILES: Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5CCC6C(C5)C6(CN)c5cc(C6CC6)on5)cnc34)ccc2n1
• InChI: InChI=1S/C26H26ClN9O/c1-35-10-15-18(33-35)5-4-14(22(15)27)23-24-25(32-31-23)30-21(9-29-24)36-7-6-16-17(11-36)26(16,12-28)20-8-19(37-34-20)13-2-3-13/h4-5,8-10,13,16-17H,2-3,6-7,11-12,28H2,1H3,(H,30,31,32)
• InChIKey: RSJNGAGMVSLESR-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 127.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.01
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The IUPAC name of [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850753) is [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

What is the SMILES notation for [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The canonical SMILES for [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5CCC6C(C5)C6(CN)c5cc(C6CC6)on5)cnc34)ccc2n1.

What is the InChIKey of [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The InChIKey is RSJNGAGMVSLESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O/c1-35-10-15-18(33-35)5-4-14(22(15)27)23-24-25(32-31-23)30-21(9-29-24)36-7-6-16-17(11-36)26(16,12-28)20-8-19(37-34-20)13-2-3-13/h4-5,8-10,13,16-17H,2-3,6-7,11-12,28H2,1H3,(H,30,31,32).

What are the key properties of [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

[3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 516.01 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).