[(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C27H23ClFN9 — CID 164860397

About [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164860397) has the molecular formula C27H23ClFN9 and a molecular weight of 528.00 g/mol. Its IUPAC name is [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

• Compound Name: [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• PubChem CID: 164860397
• Molecular Formula: C27H23ClFN9
• Molecular Weight: 528.00 g/mol
• Exact Mass: 527.17
• IUPAC Name: [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• SMILES: NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccnc(-c6cncnc6)c5Cl)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C27H23ClFN9/c28-22-16(5-7-33-23(22)15-9-31-14-32-10-15)24-25-26(37-36-24)35-21(11-34-25)38-8-6-17-19(12-38)27(17,13-30)18-3-1-2-4-20(18)29/h1-5,7,9-11,14,17,19H,6,8,12-13,30H2,(H,35,36,37)/t17-,19+,27-/m1/s1
• InChIKey: XAUFVNWQAJZUFE-QMALHXIISA-N
• XLogP: 4.02
• TPSA: 122.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.00
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The IUPAC name of [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164860397) is [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

What is the SMILES notation for [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The canonical SMILES for [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccnc(-c6cncnc6)c5Cl)[nH]nc4n3)C[C@@H]21.

What is the InChIKey of [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The InChIKey is XAUFVNWQAJZUFE-QMALHXIISA-N. The full InChI is InChI=1S/C27H23ClFN9/c28-22-16(5-7-33-23(22)15-9-31-14-32-10-15)24-25-26(37-36-24)35-21(11-34-25)38-8-6-17-19(12-38)27(17,13-30)18-3-1-2-4-20(18)29/h1-5,7,9-11,14,17,19H,6,8,12-13,30H2,(H,35,36,37)/t17-,19+,27-/m1/s1.

What are the key properties of [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

[(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 528.00 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164860397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).