4-[(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-carbonyl]-1,3-oxazolidin-2-one

C29H29N7O5S — CID 71115550

IUPAC4-[(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-carbonyl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2COC(=O)N2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H29N7O5S/c1-42(39,40)25-24(18-11-19-8-9-20(12-18)35(19)28(37)23-15-41-29(38)33-23)34-27-21(14-32-36(27)26(25)30)17-7-10-22(31-13-17)16-5-3-2-4-6-16/h2-7,10,13-14,18-20,23H,8-9,11-12,15,30H2,1H3,(H,33,38)/t18?,19-,20+,23?
InChIKeyVSLIZPOTUQABHE-LRARCCGNSA-N
MW587.66 g/mol
LogP2.79
Rot. Bonds5

About 4-[(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-carbonyl]-1,3-oxazolidin-2-one

4-[(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-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 71115550) has the molecular formula C29H29N7O5S and a molecular weight of 587.66 g/mol. Its IUPAC name is 4-[(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-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[(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-carbonyl]-1,3-oxazolidin-2-one
PubChem CID71115550
Molecular FormulaC29H29N7O5S
Molecular Weight587.66 g/mol
Exact Mass587.20
IUPAC Name4-[(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-carbonyl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2COC(=O)N2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H29N7O5S/c1-42(39,40)25-24(18-11-19-8-9-20(12-18)35(19)28(37)23-15-41-29(38)33-23)34-27-21(14-32-36(27)26(25)30)17-7-10-22(31-13-17)16-5-3-2-4-6-16/h2-7,10,13-14,18-20,23H,8-9,11-12,15,30H2,1H3,(H,33,38)/t18?,19-,20+,23?
InChIKeyVSLIZPOTUQABHE-LRARCCGNSA-N
XLogP2.79
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[(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-carbonyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(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-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[(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-carbonyl]-1,3-oxazolidin-2-one (CID 71115550) is 4-[(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-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[(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-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[(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-carbonyl]-1,3-oxazolidin-2-one is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2COC(=O)N2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 4-[(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-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is VSLIZPOTUQABHE-LRARCCGNSA-N. The full InChI is InChI=1S/C29H29N7O5S/c1-42(39,40)25-24(18-11-19-8-9-20(12-18)35(19)28(37)23-15-41-29(38)33-23)34-27-21(14-32-36(27)26(25)30)17-7-10-22(31-13-17)16-5-3-2-4-6-16/h2-7,10,13-14,18-20,23H,8-9,11-12,15,30H2,1H3,(H,33,38)/t18?,19-,20+,23?.
What are the key properties of 4-[(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-carbonyl]-1,3-oxazolidin-2-one?
4-[(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-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 587.66 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(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-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71115550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).