[(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]-(2-amino-3-pyridinyl)methanone

C31H30N8O3S — CID 67295227

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]octan-8-yl]-(2-amino-3-pyridinyl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cccnc2N)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C31H30N8O3S/c1-43(41,42)27-26(20-14-21-10-11-22(15-20)38(21)31(40)23-8-5-13-34-28(23)32)37-30-24(17-36-39(30)29(27)33)19-9-12-25(35-16-19)18-6-3-2-4-7-18/h2-9,12-13,16-17,20-22H,10-11,14-15,33H2,1H3,(H2,32,34)/t20?,21-,22+
InChIKeyLNIIMZJWWIYDJT-FRIKZZABSA-N
MW594.70 g/mol
LogP3.97
Rot. Bonds5

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]octan-8-yl]-(2-amino-3-pyridinyl)methanone

[(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]-(2-amino-3-pyridinyl)methanone (PubChem CID 67295227) has the molecular formula C31H30N8O3S and a molecular weight of 594.70 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]octan-8-yl]-(2-amino-3-pyridinyl)methanone.

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]octan-8-yl]-(2-amino-3-pyridinyl)methanone
PubChem CID67295227
Molecular FormulaC31H30N8O3S
Molecular Weight594.70 g/mol
Exact Mass594.22
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]octan-8-yl]-(2-amino-3-pyridinyl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cccnc2N)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C31H30N8O3S/c1-43(41,42)27-26(20-14-21-10-11-22(15-20)38(21)31(40)23-8-5-13-34-28(23)32)37-30-24(17-36-39(30)29(27)33)19-9-12-25(35-16-19)18-6-3-2-4-7-18/h2-9,12-13,16-17,20-22H,10-11,14-15,33H2,1H3,(H2,32,34)/t20?,21-,22+
InChIKeyLNIIMZJWWIYDJT-FRIKZZABSA-N
XLogP3.97
TPSA162.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]octan-8-yl]-(2-amino-3-pyridinyl)methanone?
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]octan-8-yl]-(2-amino-3-pyridinyl)methanone (CID 67295227) 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]octan-8-yl]-(2-amino-3-pyridinyl)methanone.
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]octan-8-yl]-(2-amino-3-pyridinyl)methanone?
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]octan-8-yl]-(2-amino-3-pyridinyl)methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cccnc2N)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]octan-8-yl]-(2-amino-3-pyridinyl)methanone?
The InChIKey is LNIIMZJWWIYDJT-FRIKZZABSA-N. The full InChI is InChI=1S/C31H30N8O3S/c1-43(41,42)27-26(20-14-21-10-11-22(15-20)38(21)31(40)23-8-5-13-34-28(23)32)37-30-24(17-36-39(30)29(27)33)19-9-12-25(35-16-19)18-6-3-2-4-7-18/h2-9,12-13,16-17,20-22H,10-11,14-15,33H2,1H3,(H2,32,34)/t20?,21-,22+.
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]octan-8-yl]-(2-amino-3-pyridinyl)methanone?
[(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]-(2-amino-3-pyridinyl)methanone has a molecular weight of 594.70 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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]octan-8-yl]-(2-amino-3-pyridinyl)methanone is sourced from PubChem (CID 67295227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).