(2-amino-4-methylpyrimidin-5-yl)-[(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]methanone

C31H31N9O3S — CID 67294543

IUPAC(2-amino-4-methylpyrimidin-5-yl)-[(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]methanone
SMILESCc1nc(N)ncc1C(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1S(C)(=O)=O)C2
InChIInChI=1S/C31H31N9O3S/c1-17-23(15-35-31(33)37-17)30(41)39-21-9-10-22(39)13-20(12-21)26-27(44(2,42)43)28(32)40-29(38-26)24(16-36-40)19-8-11-25(34-14-19)18-6-4-3-5-7-18/h3-8,11,14-16,20-22H,9-10,12-13,32H2,1-2H3,(H2,33,35,37)/t20?,21-,22+
InChIKeyZCERXSZXPDEKKS-FRIKZZABSA-N
MW609.72 g/mol
LogP3.68
Rot. Bonds5

About (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone

(2-amino-4-methylpyrimidin-5-yl)-[(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]methanone (PubChem CID 67294543) has the molecular formula C31H31N9O3S and a molecular weight of 609.72 g/mol. Its IUPAC name is (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone.

Molecular Properties

Compound Name(2-amino-4-methylpyrimidin-5-yl)-[(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]methanone
PubChem CID67294543
Molecular FormulaC31H31N9O3S
Molecular Weight609.72 g/mol
Exact Mass609.23
IUPAC Name(2-amino-4-methylpyrimidin-5-yl)-[(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]methanone
SMILESCc1nc(N)ncc1C(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1S(C)(=O)=O)C2
InChIInChI=1S/C31H31N9O3S/c1-17-23(15-35-31(33)37-17)30(41)39-21-9-10-22(39)13-20(12-21)26-27(44(2,42)43)28(32)40-29(38-26)24(16-36-40)19-8-11-25(34-14-19)18-6-4-3-5-7-18/h3-8,11,14-16,20-22H,9-10,12-13,32H2,1-2H3,(H2,33,35,37)/t20?,21-,22+
InChIKeyZCERXSZXPDEKKS-FRIKZZABSA-N
XLogP3.68
TPSA175.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone with MolForge

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Related Compounds

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CID 66556293
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CID 68328161

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone?
The IUPAC name of (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone (CID 67294543) is (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone.
What is the SMILES notation for (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone?
The canonical SMILES for (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone is Cc1nc(N)ncc1C(=O)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1S(C)(=O)=O)C2.
What is the InChIKey of (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone?
The InChIKey is ZCERXSZXPDEKKS-FRIKZZABSA-N. The full InChI is InChI=1S/C31H31N9O3S/c1-17-23(15-35-31(33)37-17)30(41)39-21-9-10-22(39)13-20(12-21)26-27(44(2,42)43)28(32)40-29(38-26)24(16-36-40)19-8-11-25(34-14-19)18-6-4-3-5-7-18/h3-8,11,14-16,20-22H,9-10,12-13,32H2,1-2H3,(H2,33,35,37)/t20?,21-,22+.
What are the key properties of (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone?
(2-amino-4-methylpyrimidin-5-yl)-[(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]methanone has a molecular weight of 609.72 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylpyrimidin-5-yl)-[(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]methanone is sourced from PubChem (CID 67294543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).