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

C25H22ClFN8S — CID 164850787

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

[(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-fluoro-2-pyridinyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850787) has the molecular formula C25H22ClFN8S and a molecular weight of 521.03 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-fluoro-2-pyridinyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

• Compound Name: [(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-fluoro-2-pyridinyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• PubChem CID: 164850787
• Molecular Formula: C25H22ClFN8S
• Molecular Weight: 521.03 g/mol
• Exact Mass: 520.14
• IUPAC Name: [(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-fluoro-2-pyridinyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• SMILES: Cc1nc2ccc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccc(F)cn5)cnc34)c(Cl)c2s1
• InChI: InChI=1S/C25H22ClFN8S/c1-12-31-17-4-3-14(20(26)23(17)36-12)21-22-24(34-33-21)32-19(9-30-22)35-7-6-15-16(10-35)25(15,11-28)18-5-2-13(27)8-29-18/h2-5,8-9,15-16H,6-7,10-11,28H2,1H3,(H,32,33,34)/t15-,16+,25+/m1/s1
• InChIKey: QBCXDQXITPJMSY-TWKFVSLJSA-N
• XLogP: 4.48
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.03
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-fluoro-2-pyridinyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850787) is [(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-fluoro-2-pyridinyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

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

The canonical SMILES for [(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-fluoro-2-pyridinyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1nc2ccc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccc(F)cn5)cnc34)c(Cl)c2s1.

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

The InChIKey is QBCXDQXITPJMSY-TWKFVSLJSA-N. The full InChI is InChI=1S/C25H22ClFN8S/c1-12-31-17-4-3-14(20(26)23(17)36-12)21-22-24(34-33-21)32-19(9-30-22)35-7-6-15-16(10-35)25(15,11-28)18-5-2-13(27)8-29-18/h2-5,8-9,15-16H,6-7,10-11,28H2,1H3,(H,32,33,34)/t15-,16+,25+/m1/s1.

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

[(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-fluoro-2-pyridinyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 521.03 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-fluoro-2-pyridinyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).