1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C25H27N7O3S2 — CID 67295074

IUPAC1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5nc(C)cs5)nc4)cnn3c(N)c1S(C)(=O)=O)C2
InChIInChI=1S/C25H27N7O3S2/c1-13-12-36-25(29-13)20-7-4-15(10-27-20)19-11-28-32-23(26)22(37(3,34)35)21(30-24(19)32)16-8-17-5-6-18(9-16)31(17)14(2)33/h4,7,10-12,16-18H,5-6,8-9,26H2,1-3H3/t16?,17-,18+
InChIKeyGYTSTFWPYJVZST-AYHJJNSGSA-N
MW537.67 g/mol
LogP3.47
Rot. Bonds4

About 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 67295074) has the molecular formula C25H27N7O3S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID67295074
Molecular FormulaC25H27N7O3S2
Molecular Weight537.67 g/mol
Exact Mass537.16
IUPAC Name1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5nc(C)cs5)nc4)cnn3c(N)c1S(C)(=O)=O)C2
InChIInChI=1S/C25H27N7O3S2/c1-13-12-36-25(29-13)20-7-4-15(10-27-20)19-11-28-32-23(26)22(37(3,34)35)21(30-24(19)32)16-8-17-5-6-18(9-16)31(17)14(2)33/h4,7,10-12,16-18H,5-6,8-9,26H2,1-3H3/t16?,17-,18+
InChIKeyGYTSTFWPYJVZST-AYHJJNSGSA-N
XLogP3.47
TPSA136.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone with MolForge

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Related Compounds

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CID 166933718

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 67295074) is 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is CC(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5nc(C)cs5)nc4)cnn3c(N)c1S(C)(=O)=O)C2.
What is the InChIKey of 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is GYTSTFWPYJVZST-AYHJJNSGSA-N. The full InChI is InChI=1S/C25H27N7O3S2/c1-13-12-36-25(29-13)20-7-4-15(10-27-20)19-11-28-32-23(26)22(37(3,34)35)21(30-24(19)32)16-8-17-5-6-18(9-16)31(17)14(2)33/h4,7,10-12,16-18H,5-6,8-9,26H2,1-3H3/t16?,17-,18+.
What are the key properties of 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 537.67 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 67295074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).