[(5R)-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

C26H26N10O3S2 — CID 71128252

IUPAC[(5R)-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
SMILESCc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5CC6CC[C@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)s1
InChIInChI=1S/C26H26N10O3S2/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/h3,6,9-12,15-17H,4-5,7-8,27H2,1-2H3,(H,30,33,34)/t15?,16-,17?/m1/s1
InChIKeyCAIUNGUUYUAAHE-AQFXKWCLSA-N
MW590.70 g/mol
LogP2.88
Rot. Bonds5

About [(5R)-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

[(5R)-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 (PubChem CID 71128252) has the molecular formula C26H26N10O3S2 and a molecular weight of 590.70 g/mol. Its IUPAC name is [(5R)-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.

Molecular Properties

Compound Name[(5R)-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
PubChem CID71128252
Molecular FormulaC26H26N10O3S2
Molecular Weight590.70 g/mol
Exact Mass590.16
IUPAC Name[(5R)-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
SMILESCc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5CC6CC[C@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)s1
InChIInChI=1S/C26H26N10O3S2/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/h3,6,9-12,15-17H,4-5,7-8,27H2,1-2H3,(H,30,33,34)/t15?,16-,17?/m1/s1
InChIKeyCAIUNGUUYUAAHE-AQFXKWCLSA-N
XLogP2.88
TPSA178.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(5R)-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?
The IUPAC name of [(5R)-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 (CID 71128252) is [(5R)-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.
What is the SMILES notation for [(5R)-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?
The canonical SMILES for [(5R)-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 is Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5CC6CC[C@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)s1.
What is the InChIKey of [(5R)-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?
The InChIKey is CAIUNGUUYUAAHE-AQFXKWCLSA-N. The full InChI is InChI=1S/C26H26N10O3S2/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/h3,6,9-12,15-17H,4-5,7-8,27H2,1-2H3,(H,30,33,34)/t15?,16-,17?/m1/s1.
What are the key properties of [(5R)-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?
[(5R)-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 has a molecular weight of 590.70 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-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 is sourced from PubChem (CID 71128252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).