5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C52H53F3N12O4S2 — CID 158538668

IUPAC5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3CC(F)(F)F)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C27H27F3N6O2S.C25H26N6O2S/c1-39(37,38)24-23(18-11-19-8-9-20(12-18)35(19)15-27(28,29)30)34-26-21(14-33-36(26)25(24)31)17-7-10-22(32-13-17)16-5-3-2-4-6-16;1-34(32,33)23-22(17-11-18-8-9-19(12-17)29-18)30-25-20(14-28-31(25)24(23)26)16-7-10-21(27-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,18-20H,8-9,11-12,15,31H2,1H3;2-7,10,13-14,17-19,29H,8-9,11-12,26H2,1H3/t18?,19-,20+;17?,18-,19+
InChIKeyHOGFUIPFTOAEIE-LLHGAGMCSA-N
MW1031.20 g/mol
LogP8.16
Rot. Bonds9

About 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158538668) has the molecular formula C52H53F3N12O4S2 and a molecular weight of 1031.20 g/mol. Its IUPAC name is 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID158538668
Molecular FormulaC52H53F3N12O4S2
Molecular Weight1031.20 g/mol
Exact Mass1030.37
IUPAC Name5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3CC(F)(F)F)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C27H27F3N6O2S.C25H26N6O2S/c1-39(37,38)24-23(18-11-19-8-9-20(12-18)35(19)15-27(28,29)30)34-26-21(14-33-36(26)25(24)31)17-7-10-22(32-13-17)16-5-3-2-4-6-16;1-34(32,33)23-22(17-11-18-8-9-19(12-17)29-18)30-25-20(14-28-31(25)24(23)26)16-7-10-21(27-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,18-20H,8-9,11-12,15,31H2,1H3;2-7,10,13-14,17-19,29H,8-9,11-12,26H2,1H3/t18?,19-,20+;17?,18-,19+
InChIKeyHOGFUIPFTOAEIE-LLHGAGMCSA-N
XLogP8.16
TPSA221.75 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.20
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162661250
1-(2-Fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine
CID 66963341
(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 67294438
(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 67294458
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone
CID 67294481
6-methylsulfonyl-3-(6-phenylpyridin-3-yl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 67294628
(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 67294696
5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
CID 67294872
5-(8-Azabicyclo[3.2.1]octan-3-yl)-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
CID 67294874
(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 67295322
6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 68272962
1-(2-Fluoro-4-methylsulfonylphenyl)-4-[[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine
CID 69588454

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 158538668) is 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3CC(F)(F)F)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HOGFUIPFTOAEIE-LLHGAGMCSA-N. The full InChI is InChI=1S/C27H27F3N6O2S.C25H26N6O2S/c1-39(37,38)24-23(18-11-19-8-9-20(12-18)35(19)15-27(28,29)30)34-26-21(14-33-36(26)25(24)31)17-7-10-22(32-13-17)16-5-3-2-4-6-16;1-34(32,33)23-22(17-11-18-8-9-19(12-17)29-18)30-25-20(14-28-31(25)24(23)26)16-7-10-21(27-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,18-20H,8-9,11-12,15,31H2,1H3;2-7,10,13-14,17-19,29H,8-9,11-12,26H2,1H3/t18?,19-,20+;17?,18-,19+.
What are the key properties of 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1031.20 g/mol, XLogP of 8.16, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158538668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).