[(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

C22H21ClN10S — CID 170430444

IUPAC[(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
SMILESCc1nnc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)s1
InChIInChI=1S/C22H21ClN10S/c1-10-27-30-21(34-10)22(9-24)13-7-33(8-14(13)22)16-5-25-19-18(28-29-20(19)26-16)11-3-4-15-12(17(11)23)6-32(2)31-15/h3-6,13-14H,7-9,24H2,1-2H3,(H,26,28,29)/t13-,14+,22?
InChIKeyQWZALDGIRNANHU-BVNGCHBVSA-N
MW493.00 g/mol
LogP2.68
Rot. Bonds4

About [(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

[(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 (PubChem CID 170430444) has the molecular formula C22H21ClN10S and a molecular weight of 493.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170430444
Molecular FormulaC22H21ClN10S
Molecular Weight493.00 g/mol
Exact Mass492.14
IUPAC Name[(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
SMILESCc1nnc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)s1
InChIInChI=1S/C22H21ClN10S/c1-10-27-30-21(34-10)22(9-24)13-7-33(8-14(13)22)16-5-25-19-18(28-29-20(19)26-16)11-3-4-15-12(17(11)23)6-32(2)31-15/h3-6,13-14H,7-9,24H2,1-2H3,(H,26,28,29)/t13-,14+,22?
InChIKeyQWZALDGIRNANHU-BVNGCHBVSA-N
XLogP2.68
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nnc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)s1.
What is the InChIKey of [(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?
The InChIKey is QWZALDGIRNANHU-BVNGCHBVSA-N. The full InChI is InChI=1S/C22H21ClN10S/c1-10-27-30-21(34-10)22(9-24)13-7-33(8-14(13)22)16-5-25-19-18(28-29-20(19)26-16)11-3-4-15-12(17(11)23)6-32(2)31-15/h3-6,13-14H,7-9,24H2,1-2H3,(H,26,28,29)/t13-,14+,22?.
What are the key properties of [(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?
[(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 has a molecular weight of 493.00 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170430444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).