[(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

C23H22ClN9S — CID 164851027

IUPAC[(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
SMILESCc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccn7nccc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C23H22ClN9S/c1-12-10-34-22(28-12)23(11-25)14-4-6-32(9-15(14)23)17-8-26-20-19(30-31-21(20)29-17)13-3-7-33-16(18(13)24)2-5-27-33/h2-3,5,7-8,10,14-15H,4,6,9,11,25H2,1H3,(H,29,30,31)/t14-,15+,23+/m1/s1
InChIKeyGAXRSLAUXVLRCM-USGALAMMSA-N
MW492.01 g/mol
LogP3.44
Rot. Bonds4

About [(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

[(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 (PubChem CID 164851027) has the molecular formula C23H22ClN9S and a molecular weight of 492.01 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164851027
Molecular FormulaC23H22ClN9S
Molecular Weight492.01 g/mol
Exact Mass491.14
IUPAC Name[(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
SMILESCc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccn7nccc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C23H22ClN9S/c1-12-10-34-22(28-12)23(11-25)14-4-6-32(9-15(14)23)17-8-26-20-19(30-31-21(20)29-17)13-3-7-33-16(18(13)24)2-5-27-33/h2-3,5,7-8,10,14-15H,4,6,9,11,25H2,1H3,(H,29,30,31)/t14-,15+,23+/m1/s1
InChIKeyGAXRSLAUXVLRCM-USGALAMMSA-N
XLogP3.44
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 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
[(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-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
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-(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
[(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 170430582
[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 170430822
[(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 171351958
[(1R,5S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 171356801
[4-methyl-1-[3-[(4R)-4-methyl-6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
CID 135388650

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccn7nccc7c6Cl)[nH]nc5n4)C[C@@H]32)n1.
What is the InChIKey of [(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?
The InChIKey is GAXRSLAUXVLRCM-USGALAMMSA-N. The full InChI is InChI=1S/C23H22ClN9S/c1-12-10-34-22(28-12)23(11-25)14-4-6-32(9-15(14)23)17-8-26-20-19(30-31-21(20)29-17)13-3-7-33-16(18(13)24)2-5-27-33/h2-3,5,7-8,10,14-15H,4,6,9,11,25H2,1H3,(H,29,30,31)/t14-,15+,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 492.01 g/mol, XLogP of 3.44, 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-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 is sourced from PubChem (CID 164851027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).