[(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone

C27H28N10O3S2 — CID 67294805

IUPAC[(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
SMILESCc1nc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)sc1C
InChIInChI=1S/C27H28N10O3S2/c1-13-14(2)41-26(32-13)20-7-4-15(10-29-20)19-11-31-37-24(28)23(42(3,39)40)22(33-25(19)37)16-8-17-5-6-18(9-16)36(17)27(38)21-12-30-35-34-21/h4,7,10-12,16-18H,5-6,8-9,28H2,1-3H3,(H,30,34,35)/t16?,17-,18+
InChIKeyZHCPACNWCUARTI-AYHJJNSGSA-N
MW604.72 g/mol
LogP3.19
Rot. Bonds5

About [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone

[(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone (PubChem CID 67294805) has the molecular formula C27H28N10O3S2 and a molecular weight of 604.72 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
PubChem CID67294805
Molecular FormulaC27H28N10O3S2
Molecular Weight604.72 g/mol
Exact Mass604.18
IUPAC Name[(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone
SMILESCc1nc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)sc1C
InChIInChI=1S/C27H28N10O3S2/c1-13-14(2)41-26(32-13)20-7-4-15(10-29-20)19-11-31-37-24(28)23(42(3,39)40)22(33-25(19)37)16-8-17-5-6-18(9-16)36(17)27(38)21-12-30-35-34-21/h4,7,10-12,16-18H,5-6,8-9,28H2,1-3H3,(H,30,34,35)/t16?,17-,18+
InChIKeyZHCPACNWCUARTI-AYHJJNSGSA-N
XLogP3.19
TPSA178.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-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 67294805) is [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[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 [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone is Cc1nc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)sc1C.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is ZHCPACNWCUARTI-AYHJJNSGSA-N. The full InChI is InChI=1S/C27H28N10O3S2/c1-13-14(2)41-26(32-13)20-7-4-15(10-29-20)19-11-31-37-24(28)23(42(3,39)40)22(33-25(19)37)16-8-17-5-6-18(9-16)36(17)27(38)21-12-30-35-34-21/h4,7,10-12,16-18H,5-6,8-9,28H2,1-3H3,(H,30,34,35)/t16?,17-,18+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone?
[(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 604.72 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 67294805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).