[(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C28H27N9O3S — CID 118629384

IUPAC[(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccn4)cc3)cnn2c1N
InChIInChI=1S/C28H27N9O3S/c1-41(39,40)24-23(18-12-19-9-10-20(13-18)36(19)28(38)26-31-15-32-35-26)34-27-21(14-33-37(27)25(24)29)16-5-7-17(8-6-16)22-4-2-3-11-30-22/h2-8,11,14-15,18-20H,9-10,12-13,29H2,1H3,(H,31,32,35)/t18?,19-,20?/m1/s1
InChIKeyPHMDIVLJIZHRKE-IOJLRTSASA-N
MW569.65 g/mol
LogP3.11
Rot. Bonds5

About [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 118629384) has the molecular formula C28H27N9O3S and a molecular weight of 569.65 g/mol. Its IUPAC name is [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID118629384
Molecular FormulaC28H27N9O3S
Molecular Weight569.65 g/mol
Exact Mass569.20
IUPAC Name[(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccn4)cc3)cnn2c1N
InChIInChI=1S/C28H27N9O3S/c1-41(39,40)24-23(18-12-19-9-10-20(13-18)36(19)28(38)26-31-15-32-35-26)34-27-21(14-33-37(27)25(24)29)16-5-7-17(8-6-16)22-4-2-3-11-30-22/h2-8,11,14-15,18-20H,9-10,12-13,29H2,1H3,(H,31,32,35)/t18?,19-,20?/m1/s1
InChIKeyPHMDIVLJIZHRKE-IOJLRTSASA-N
XLogP3.11
TPSA165.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Related Compounds

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
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-pyridin-4-yl-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
CID 67294929
[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67294979
[(1R,5S)-3-[7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67295288
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(1-pyridin-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67295210
[3-[7-amino-6-methylsulfonyl-3-[6-(1H-pyrazol-4-yl)-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
CID 71115750
[(1R,5S)-3-[7-amino-3-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 71115552
[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]-(1H-1,2,4-triazol-5-yl)methanone
CID 71115865
[(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67295208
[3-[7-amino-6-methylsulfonyl-3-[6-(2-methyltetrazol-5-yl)-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
CID 77261257
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-[1-(trideuteriomethyl)pyrazol-3-yl]-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
CID 89287408
[3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-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
CID 77261289

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 118629384) is [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is CS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccn4)cc3)cnn2c1N.
What is the InChIKey of [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is PHMDIVLJIZHRKE-IOJLRTSASA-N. The full InChI is InChI=1S/C28H27N9O3S/c1-41(39,40)24-23(18-12-19-9-10-20(13-18)36(19)28(38)26-31-15-32-35-26)34-27-21(14-33-37(27)25(24)29)16-5-7-17(8-6-16)22-4-2-3-11-30-22/h2-8,11,14-15,18-20H,9-10,12-13,29H2,1H3,(H,31,32,35)/t18?,19-,20?/m1/s1.
What are the key properties of [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 569.65 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[7-amino-6-methylsulfonyl-3-(4-pyridin-2-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 118629384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).