(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C26H27N7O3S — CID 67295090

IUPAC(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C26H27N7O3S/c1-37(35,36)23-22(17-11-18-8-9-19(12-17)32(18)26(28)34)31-25-20(14-30-33(25)24(23)27)16-7-10-21(29-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,27H2,1H3,(H2,28,34)/t17?,18-,19+
InChIKeyCIIIQOLQSQMAKS-YQQQUEKLSA-N
MW517.62 g/mol
LogP3.23
Rot. Bonds4

About (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 67295090) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID67295090
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Name(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C26H27N7O3S/c1-37(35,36)23-22(17-11-18-8-9-19(12-17)32(18)26(28)34)31-25-20(14-30-33(25)24(23)27)16-7-10-21(29-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,27H2,1H3,(H2,28,34)/t17?,18-,19+
InChIKeyCIIIQOLQSQMAKS-YQQQUEKLSA-N
XLogP3.23
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 67295090) is (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(N)=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is CIIIQOLQSQMAKS-YQQQUEKLSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-37(35,36)23-22(17-11-18-8-9-19(12-17)32(18)26(28)34)31-25-20(14-30-33(25)24(23)27)16-7-10-21(29-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,27H2,1H3,(H2,28,34)/t17?,18-,19+.
What are the key properties of (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 67295090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).