[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride

C53H59ClN20O7S4 — CID 160565210

IUPAC[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride
SMILESC.Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6)nc34)cn2)s1.Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)s1.Cl.O=C(O)c1cn[nH]n1
InChIInChI=1S/C26H26N10O3S2.C23H25N7O2S2.C3H3N3O2.CH4.ClH/c1-13-9-29-25(40-13)19-6-3-14(10-28-19)18-11-31-36-23(27)22(41(2,38)39)21(32-24(18)36)15-7-16-4-5-17(8-15)35(16)26(37)20-12-30-34-33-20;1-12-9-26-23(33-12)18-6-3-13(10-25-18)17-11-27-30-21(24)20(34(2,31)32)19(29-22(17)30)14-7-15-4-5-16(8-14)28-15;7-3(8)2-1-4-6-5-2;;/h3,6,9-12,15-17H,4-5,7-8,27H2,1-2H3,(H,30,33,34);3,6,9-11,14-16,28H,4-5,7-8,24H2,1-2H3;1H,(H,7,8)(H,4,5,6);1H4;1H/t15?,16-,17+;14?,15-,16+;;;
InChIKeySQTHLLKVOMCABM-BEQFUXKSSA-N
MW1251.91 g/mol
LogP6.65
Rot. Bonds10

About [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride

[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride (PubChem CID 160565210) has the molecular formula C53H59ClN20O7S4 and a molecular weight of 1251.91 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride
PubChem CID160565210
Molecular FormulaC53H59ClN20O7S4
Molecular Weight1251.91 g/mol
Exact Mass1250.34
IUPAC Name[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride
SMILESC.Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6)nc34)cn2)s1.Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)s1.Cl.O=C(O)c1cn[nH]n1
InChIInChI=1S/C26H26N10O3S2.C23H25N7O2S2.C3H3N3O2.CH4.ClH/c1-13-9-29-25(40-13)19-6-3-14(10-28-19)18-11-31-36-23(27)22(41(2,38)39)21(32-24(18)36)15-7-16-4-5-17(8-15)35(16)26(37)20-12-30-34-33-20;1-12-9-26-23(33-12)18-6-3-13(10-25-18)17-11-27-30-21(24)20(34(2,31)32)19(29-22(17)30)14-7-15-4-5-16(8-14)28-15;7-3(8)2-1-4-6-5-2;;/h3,6,9-12,15-17H,4-5,7-8,27H2,1-2H3,(H,30,33,34);3,6,9-11,14-16,28H,4-5,7-8,24H2,1-2H3;1H,(H,7,8)(H,4,5,6);1H4;1H/t15?,16-,17+;14?,15-,16+;;;
InChIKeySQTHLLKVOMCABM-BEQFUXKSSA-N
XLogP6.65
TPSA385.04 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001251.91
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 71115479
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
CID 67294796
[3-[7-amino-3-[6-(2,6-difluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
CID 71115792
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
CID 67295257
[3-[7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
CID 71115789
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(5-phenylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
CID 118629409
5-(8-azabicyclo[3.2.1]octan-3-yl)-3-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
CID 77261156
[(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-aminopyrimidin-4-yl)methanone
CID 53340522
[5-(aminomethyl)-1H-pyrazol-3-yl]-[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 140602956
[(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 53340293
1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 71128135
bis([(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone);hydrochloride
CID 160891674

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride?
The IUPAC name of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride (CID 160565210) is [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride is C.Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6)nc34)cn2)s1.Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)s1.Cl.O=C(O)c1cn[nH]n1.
What is the InChIKey of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride?
The InChIKey is SQTHLLKVOMCABM-BEQFUXKSSA-N. The full InChI is InChI=1S/C26H26N10O3S2.C23H25N7O2S2.C3H3N3O2.CH4.ClH/c1-13-9-29-25(40-13)19-6-3-14(10-28-19)18-11-31-36-23(27)22(41(2,38)39)21(32-24(18)36)15-7-16-4-5-17(8-15)35(16)26(37)20-12-30-34-33-20;1-12-9-26-23(33-12)18-6-3-13(10-25-18)17-11-27-30-21(24)20(34(2,31)32)19(29-22(17)30)14-7-15-4-5-16(8-14)28-15;7-3(8)2-1-4-6-5-2;;/h3,6,9-12,15-17H,4-5,7-8,27H2,1-2H3,(H,30,33,34);3,6,9-11,14-16,28H,4-5,7-8,24H2,1-2H3;1H,(H,7,8)(H,4,5,6);1H4;1H/t15?,16-,17+;14?,15-,16+;;;.
What are the key properties of [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride?
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride has a molecular weight of 1251.91 g/mol, XLogP of 6.65, 10 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;methane;2H-triazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 160565210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).