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

C56H55ClN18O6S2 — CID 160891674

IUPACbis([(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
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cl
InChIInChI=1S/2C28H27N9O3S.ClH/c2*1-41(39,40)24-23(18-11-19-8-9-20(12-18)36(19)28(38)26-31-15-32-35-26)34-27-21(14-33-37(27)25(24)29)17-7-10-22(30-13-17)16-5-3-2-4-6-16;/h2*2-7,10,13-15,18-20H,8-9,11-12,29H2,1H3,(H,31,32,35);1H/t2*18?,19-,20+;
InChIKeyBPYQDBXFDLREIH-AMCLREDRSA-N
MW1175.76 g/mol
LogP6.65
Rot. Bonds10

About 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

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 (PubChem CID 160891674) has the molecular formula C56H55ClN18O6S2 and a molecular weight of 1175.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis([(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
PubChem CID160891674
Molecular FormulaC56H55ClN18O6S2
Molecular Weight1175.76 g/mol
Exact Mass1174.37
IUPAC Namebis([(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
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cl
InChIInChI=1S/2C28H27N9O3S.ClH/c2*1-41(39,40)24-23(18-11-19-8-9-20(12-18)36(19)28(38)26-31-15-32-35-26)34-27-21(14-33-37(27)25(24)29)17-7-10-22(30-13-17)16-5-3-2-4-6-16;/h2*2-7,10,13-15,18-20H,8-9,11-12,29H2,1H3,(H,31,32,35);1H/t2*18?,19-,20+;
InChIKeyBPYQDBXFDLREIH-AMCLREDRSA-N
XLogP6.65
TPSA330.24 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.76
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Related Compounds

[(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-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-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
[(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
[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-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone
CID 67294848
[(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
[3-[7-amino-6-ethyl-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
CID 77261335
7-amino-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 67294968
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cl.
What is the InChIKey of 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?
The InChIKey is BPYQDBXFDLREIH-AMCLREDRSA-N. The full InChI is InChI=1S/2C28H27N9O3S.ClH/c2*1-41(39,40)24-23(18-11-19-8-9-20(12-18)36(19)28(38)26-31-15-32-35-26)34-27-21(14-33-37(27)25(24)29)17-7-10-22(30-13-17)16-5-3-2-4-6-16;/h2*2-7,10,13-15,18-20H,8-9,11-12,29H2,1H3,(H,31,32,35);1H/t2*18?,19-,20+;.
What are the key properties of 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?
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 has a molecular weight of 1175.76 g/mol, XLogP of 6.65, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160891674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).