[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone

C28H27N9O4S — CID 53339952

IUPAC[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2CC3COCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C28H27N9O4S/c1-42(39,40)24-23(18-9-19-13-41-14-20(10-18)36(19)28(38)26-31-15-32-35-26)34-27-21(12-33-37(27)25(24)29)17-7-8-22(30-11-17)16-5-3-2-4-6-16/h2-8,11-12,15,18-20H,9-10,13-14,29H2,1H3,(H,31,32,35)
InChIKeyFTZWICNMHPOTMC-UHFFFAOYSA-N
MW585.65 g/mol
LogP2.35
Rot. Bonds5

About [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone

[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 53339952) has the molecular formula C28H27N9O4S and a molecular weight of 585.65 g/mol. Its IUPAC name is [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID53339952
Molecular FormulaC28H27N9O4S
Molecular Weight585.65 g/mol
Exact Mass585.19
IUPAC Name[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2CC3COCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C28H27N9O4S/c1-42(39,40)24-23(18-9-19-13-41-14-20(10-18)36(19)28(38)26-31-15-32-35-26)34-27-21(12-33-37(27)25(24)29)17-7-8-22(30-11-17)16-5-3-2-4-6-16/h2-8,11-12,15,18-20H,9-10,13-14,29H2,1H3,(H,31,32,35)
InChIKeyFTZWICNMHPOTMC-UHFFFAOYSA-N
XLogP2.35
TPSA174.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 53339952) is [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone is CS(=O)(=O)c1c(C2CC3COCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is FTZWICNMHPOTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O4S/c1-42(39,40)24-23(18-9-19-13-41-14-20(10-18)36(19)28(38)26-31-15-32-35-26)34-27-21(12-33-37(27)25(24)29)17-7-8-22(30-11-17)16-5-3-2-4-6-16/h2-8,11-12,15,18-20H,9-10,13-14,29H2,1H3,(H,31,32,35).
What are the key properties of [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 585.65 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 53339952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).