[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

C24H22ClN9 — CID 170430732

IUPAC[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccn5)cnc34)ccc2n1
InChIInChI=1S/C24H22ClN9/c1-33-9-14-17(32-33)6-5-13(20(14)25)21-22-23(31-30-21)29-19(8-28-22)34-10-15-16(11-34)24(15,12-26)18-4-2-3-7-27-18/h2-9,15-16H,10-12,26H2,1H3,(H,29,30,31)/t15-,16+,24?
InChIKeyUNUGORATTYWTNE-LZFXEFOOSA-N
MW471.96 g/mol
LogP2.92
Rot. Bonds4

About [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 170430732) has the molecular formula C24H22ClN9 and a molecular weight of 471.96 g/mol. Its IUPAC name is [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

Molecular Properties

Compound Name[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
PubChem CID170430732
Molecular FormulaC24H22ClN9
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC Name[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccn5)cnc34)ccc2n1
InChIInChI=1S/C24H22ClN9/c1-33-9-14-17(32-33)6-5-13(20(14)25)21-22-23(31-30-21)29-19(8-28-22)34-10-15-16(11-34)24(15,12-26)18-4-2-3-7-27-18/h2-9,15-16H,10-12,26H2,1H3,(H,29,30,31)/t15-,16+,24?
InChIKeyUNUGORATTYWTNE-LZFXEFOOSA-N
XLogP2.92
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The IUPAC name of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 170430732) is [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.
What is the SMILES notation for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The canonical SMILES for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccn5)cnc34)ccc2n1.
What is the InChIKey of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The InChIKey is UNUGORATTYWTNE-LZFXEFOOSA-N. The full InChI is InChI=1S/C24H22ClN9/c1-33-9-14-17(32-33)6-5-13(20(14)25)21-22-23(31-30-21)29-19(8-28-22)34-10-15-16(11-34)24(15,12-26)18-4-2-3-7-27-18/h2-9,15-16H,10-12,26H2,1H3,(H,29,30,31)/t15-,16+,24?.
What are the key properties of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 471.96 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 170430732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).