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

C27H27N11O2 — CID 77261196

IUPAC1-[7-amino-3-[6-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-n4ccc(C)n4)nc3)cnn2c1N
InChIInChI=1S/C27H27N11O2/c1-14-7-8-36(35-14)21-6-3-16(11-29-21)20-12-32-38-24(28)22(15(2)39)23(33-26(20)38)17-9-18-4-5-19(10-17)37(18)27(40)25-30-13-31-34-25/h3,6-8,11-13,17-19H,4-5,9-10,28H2,1-2H3,(H,30,31,34)
InChIKeySAUINUHILDDHNX-UHFFFAOYSA-N
MW537.59 g/mol
LogP2.74
Rot. Bonds5

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

1-[7-amino-3-[6-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 77261196) has the molecular formula C27H27N11O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-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-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID77261196
Molecular FormulaC27H27N11O2
Molecular Weight537.59 g/mol
Exact Mass537.23
IUPAC Name1-[7-amino-3-[6-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-n4ccc(C)n4)nc3)cnn2c1N
InChIInChI=1S/C27H27N11O2/c1-14-7-8-36(35-14)21-6-3-16(11-29-21)20-12-32-38-24(28)22(15(2)39)23(33-26(20)38)17-9-18-4-5-19(10-17)37(18)27(40)25-30-13-31-34-25/h3,6-8,11-13,17-19H,4-5,9-10,28H2,1-2H3,(H,30,31,34)
InChIKeySAUINUHILDDHNX-UHFFFAOYSA-N
XLogP2.74
TPSA165.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

1-[7-amino-3-(6-pyrazol-1-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67295202
1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294455
1-[7-amino-3-[6-(1H-pyrazol-5-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 123500363
1-[7-amino-3-(6-pyridin-4-yl-3-pyridinyl)-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67295133
1-[7-amino-3-pyridin-3-yl-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294899
1-[7-amino-3-[6-(1,2-dihydroxyethyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294938
ethyl N-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]carbamate
CID 67294944
1-[7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294615
1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 123188053
1-[7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]-5-[(1R,5R)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 53339839
1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67295120
1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294610

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-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-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 77261196) is 1-[7-amino-3-[6-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-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-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-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-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-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)c2ncn[nH]2)nc2c(-c3ccc(-n4ccc(C)n4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is SAUINUHILDDHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N11O2/c1-14-7-8-36(35-14)21-6-3-16(11-29-21)20-12-32-38-24(28)22(15(2)39)23(33-26(20)38)17-9-18-4-5-19(10-17)37(18)27(40)25-30-13-31-34-25/h3,6-8,11-13,17-19H,4-5,9-10,28H2,1-2H3,(H,30,31,34).
What are the key properties of 1-[7-amino-3-[6-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[6-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 537.59 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(3-methylpyrazol-1-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 77261196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).