[(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

C26H25N11O3S — CID 67295257

IUPAC[(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
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn2c1N
InChIInChI=1S/C26H25N11O3S/c1-41(39,40)22-21(15-9-16-4-5-17(10-15)36(16)26(38)20-13-31-35-34-20)33-25-18(12-32-37(25)23(22)27)14-3-6-19(30-11-14)24-28-7-2-8-29-24/h2-3,6-8,11-13,15-17H,4-5,9-10,27H2,1H3,(H,31,34,35)/t15?,16-,17+
InChIKeyLPSNJOFHICSVMD-ALOPSCKCSA-N
MW571.63 g/mol
LogP1.90
Rot. Bonds5

About [(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

[(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 (PubChem CID 67295257) has the molecular formula C26H25N11O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67295257
Molecular FormulaC26H25N11O3S
Molecular Weight571.63 g/mol
Exact Mass571.19
IUPAC Name[(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
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn2c1N
InChIInChI=1S/C26H25N11O3S/c1-41(39,40)22-21(15-9-16-4-5-17(10-15)36(16)26(38)20-13-31-35-34-20)33-25-18(12-32-37(25)23(22)27)14-3-6-19(30-11-14)24-28-7-2-8-29-24/h2-3,6-8,11-13,15-17H,4-5,9-10,27H2,1H3,(H,31,34,35)/t15?,16-,17+
InChIKeyLPSNJOFHICSVMD-ALOPSCKCSA-N
XLogP1.90
TPSA190.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn2c1N.
What is the InChIKey of [(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?
The InChIKey is LPSNJOFHICSVMD-ALOPSCKCSA-N. The full InChI is InChI=1S/C26H25N11O3S/c1-41(39,40)22-21(15-9-16-4-5-17(10-15)36(16)26(38)20-13-31-35-34-20)33-25-18(12-32-37(25)23(22)27)14-3-6-19(30-11-14)24-28-7-2-8-29-24/h2-3,6-8,11-13,15-17H,4-5,9-10,27H2,1H3,(H,31,34,35)/t15?,16-,17+.
What are the key properties of [(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?
[(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 has a molecular weight of 571.63 g/mol, XLogP of 1.90, 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-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 is sourced from PubChem (CID 67295257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).