6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C27H27N9O4S2 — CID 71115492

IUPAC6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-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)N3S(=O)(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C27H27N9O4S2/c1-41(37,38)24-23(18-11-19-8-9-20(12-18)36(19)42(39,40)27-30-15-31-34-27)33-26-21(14-32-35(26)25(24)28)17-7-10-22(29-13-17)16-5-3-2-4-6-16/h2-7,10,13-15,18-20H,8-9,11-12,28H2,1H3,(H,30,31,34)/t18?,19-,20+
InChIKeyNUKGYBJAKKPSDL-IHWFROFDSA-N
MW605.71 g/mol
LogP2.66
Rot. Bonds6

About 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71115492) has the molecular formula C27H27N9O4S2 and a molecular weight of 605.71 g/mol. Its IUPAC name is 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71115492
Molecular FormulaC27H27N9O4S2
Molecular Weight605.71 g/mol
Exact Mass605.16
IUPAC Name6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-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)N3S(=O)(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C27H27N9O4S2/c1-41(37,38)24-23(18-11-19-8-9-20(12-18)36(19)42(39,40)27-30-15-31-34-27)33-26-21(14-32-35(26)25(24)28)17-7-10-22(29-13-17)16-5-3-2-4-6-16/h2-7,10,13-15,18-20H,8-9,11-12,28H2,1H3,(H,30,31,34)/t18?,19-,20+
InChIKeyNUKGYBJAKKPSDL-IHWFROFDSA-N
XLogP2.66
TPSA182.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 71115492) is 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-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)N3S(=O)(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NUKGYBJAKKPSDL-IHWFROFDSA-N. The full InChI is InChI=1S/C27H27N9O4S2/c1-41(37,38)24-23(18-11-19-8-9-20(12-18)36(19)42(39,40)27-30-15-31-34-27)33-26-21(14-32-35(26)25(24)28)17-7-10-22(29-13-17)16-5-3-2-4-6-16/h2-7,10,13-15,18-20H,8-9,11-12,28H2,1H3,(H,30,31,34)/t18?,19-,20+.
What are the key properties of 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 605.71 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazol-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71115492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).