1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C29H27N9O2 — CID 71128135

IUPAC1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H27N9O2/c1-16(39)25-26(19-11-20-8-9-21(12-19)37(20)29(40)24-15-32-36-35-24)34-28-22(14-33-38(28)27(25)30)18-7-10-23(31-13-18)17-5-3-2-4-6-17/h2-7,10,13-15,19-21H,8-9,11-12,30H2,1H3,(H,32,35,36)
InChIKeyLYIMCEBYSJRYCN-UHFFFAOYSA-N
MW533.60 g/mol
LogP3.91
Rot. Bonds5

About 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71128135) has the molecular formula C29H27N9O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71128135
Molecular FormulaC29H27N9O2
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H27N9O2/c1-16(39)25-26(19-11-20-8-9-21(12-19)37(20)29(40)24-15-32-36-35-24)34-28-22(14-33-38(28)27(25)30)18-7-10-23(31-13-18)17-5-3-2-4-6-17/h2-7,10,13-15,19-21H,8-9,11-12,30H2,1H3,(H,32,35,36)
InChIKeyLYIMCEBYSJRYCN-UHFFFAOYSA-N
XLogP3.91
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71128135) is 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is LYIMCEBYSJRYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O2/c1-16(39)25-26(19-11-20-8-9-21(12-19)37(20)29(40)24-15-32-36-35-24)34-28-22(14-33-38(28)27(25)30)18-7-10-23(31-13-18)17-5-3-2-4-6-17/h2-7,10,13-15,19-21H,8-9,11-12,30H2,1H3,(H,32,35,36).
What are the key properties of 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 533.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71128135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).