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

C26H26N10O2S — CID 67294440

IUPAC6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(2H-tetrazol-5-yl)-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)N3c2nn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C26H26N10O2S/c1-39(37,38)23-22(17-11-18-8-9-19(12-17)35(18)26-31-33-34-32-26)30-25-20(14-29-36(25)24(23)27)16-7-10-21(28-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,27H2,1H3,(H,31,32,33,34)/t17?,18-,19+
InChIKeyFQLPYVDBYDEZCE-YQQQUEKLSA-N
MW542.63 g/mol
LogP2.87
Rot. Bonds5

About 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 67294440) has the molecular formula C26H26N10O2S and a molecular weight of 542.63 g/mol. Its IUPAC name is 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID67294440
Molecular FormulaC26H26N10O2S
Molecular Weight542.63 g/mol
Exact Mass542.20
IUPAC Name6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(2H-tetrazol-5-yl)-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)N3c2nn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C26H26N10O2S/c1-39(37,38)23-22(17-11-18-8-9-19(12-17)35(18)26-31-33-34-32-26)30-25-20(14-29-36(25)24(23)27)16-7-10-21(28-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,27H2,1H3,(H,31,32,33,34)/t17?,18-,19+
InChIKeyFQLPYVDBYDEZCE-YQQQUEKLSA-N
XLogP2.87
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 52.87
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-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 67294440) is 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-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)N3c2nn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FQLPYVDBYDEZCE-YQQQUEKLSA-N. The full InChI is InChI=1S/C26H26N10O2S/c1-39(37,38)23-22(17-11-18-8-9-19(12-17)35(18)26-31-33-34-32-26)30-25-20(14-29-36(25)24(23)27)16-7-10-21(28-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,27H2,1H3,(H,31,32,33,34)/t17?,18-,19+.
What are the key properties of 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[(1R,5S)-8-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 542.63 g/mol, XLogP of 2.87, 5 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-(2H-tetrazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 67294440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).