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

C30H30N10O2 — CID 123626130

IUPAC1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2(N)CC3CCC(C2)N3C(=O)c2n[nH]c(C)n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C30H30N10O2/c1-16(41)24-25(30(32)12-20-9-10-21(13-30)39(20)29(42)27-35-17(2)37-38-27)36-28-22(15-34-40(28)26(24)31)19-8-11-23(33-14-19)18-6-4-3-5-7-18/h3-8,11,14-15,20-21H,9-10,12-13,31-32H2,1-2H3,(H,35,37,38)
InChIKeyZAWWSGLDPPAXPR-UHFFFAOYSA-N
MW562.64 g/mol
LogP3.29
Rot. Bonds5

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

1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 123626130) has the molecular formula C30H30N10O2 and a molecular weight of 562.64 g/mol. Its IUPAC name is 1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID123626130
Molecular FormulaC30H30N10O2
Molecular Weight562.64 g/mol
Exact Mass562.26
IUPAC Name1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2(N)CC3CCC(C2)N3C(=O)c2n[nH]c(C)n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C30H30N10O2/c1-16(41)24-25(30(32)12-20-9-10-21(13-30)39(20)29(42)27-35-17(2)37-38-27)36-28-22(15-34-40(28)26(24)31)19-8-11-23(33-14-19)18-6-4-3-5-7-18/h3-8,11,14-15,20-21H,9-10,12-13,31-32H2,1-2H3,(H,35,37,38)
InChIKeyZAWWSGLDPPAXPR-UHFFFAOYSA-N
XLogP3.29
TPSA174.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)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-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 123626130) is 1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2(N)CC3CCC(C2)N3C(=O)c2n[nH]c(C)n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is ZAWWSGLDPPAXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N10O2/c1-16(41)24-25(30(32)12-20-9-10-21(13-30)39(20)29(42)27-35-17(2)37-38-27)36-28-22(15-34-40(28)26(24)31)19-8-11-23(33-14-19)18-6-4-3-5-7-18/h3-8,11,14-15,20-21H,9-10,12-13,31-32H2,1-2H3,(H,35,37,38).
What are the key properties of 1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 562.64 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[3-amino-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 123626130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).