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

C24H24ClN9S — CID 164850903

IUPAC[(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C24H24ClN9S/c1-12-10-35-23(28-12)24(11-26)15-5-6-34(9-16(15)24)18-7-27-21-20(30-31-22(21)29-18)13-3-4-17-14(19(13)25)8-33(2)32-17/h3-4,7-8,10,15-16H,5-6,9,11,26H2,1-2H3,(H,29,30,31)/t15-,16+,24+/m1/s1
InChIKeyFIDXYKFRGLNFAF-YPCHGGDPSA-N
MW506.04 g/mol
LogP3.68
Rot. Bonds4

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

[(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850903) has the molecular formula C24H24ClN9S and a molecular weight of 506.04 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850903
Molecular FormulaC24H24ClN9S
Molecular Weight506.04 g/mol
Exact Mass505.16
IUPAC Name[(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C24H24ClN9S/c1-12-10-35-23(28-12)24(11-26)15-5-6-34(9-16(15)24)18-7-27-21-20(30-31-22(21)29-18)13-3-4-17-14(19(13)25)8-33(2)32-17/h3-4,7-8,10,15-16H,5-6,9,11,26H2,1-2H3,(H,29,30,31)/t15-,16+,24+/m1/s1
InChIKeyFIDXYKFRGLNFAF-YPCHGGDPSA-N
XLogP3.68
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.04
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Related Compounds

[(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850792
US11466016, Example 73
CID 155673166
US11466016, Example 92
CID 155673214
US11466016, Example 104
CID 156262291
US10071079, Example 406
CID 132272279
[(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850813
[(1S,6R,7S)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164851027
SHP2 Inhibitor 25
CID 164860248
[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(4-chloro-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 164860385
[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 164860716
[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 170430444
[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 170430525

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850903) is [(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)n1.
What is the InChIKey of [(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is FIDXYKFRGLNFAF-YPCHGGDPSA-N. The full InChI is InChI=1S/C24H24ClN9S/c1-12-10-35-23(28-12)24(11-26)15-5-6-34(9-16(15)24)18-7-27-21-20(30-31-22(21)29-18)13-3-4-17-14(19(13)25)8-33(2)32-17/h3-4,7-8,10,15-16H,5-6,9,11,26H2,1-2H3,(H,29,30,31)/t15-,16+,24+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 506.04 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).