1-[7-amino-3-[6-(1,3-thiazol-2-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

C26H24N10O2S — CID 71128132

IUPAC1-[7-amino-3-[6-(1,3-thiazol-2-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(-c4nccs4)nc3)cnn2c1N
InChIInChI=1S/C26H24N10O2S/c1-13(37)20-21(15-8-16-3-4-17(9-15)35(16)26(38)23-30-12-31-34-23)33-24-18(11-32-36(24)22(20)27)14-2-5-19(29-10-14)25-28-6-7-39-25/h2,5-7,10-12,15-17H,3-4,8-9,27H2,1H3,(H,30,31,34)
InChIKeyKIMMOOQQTODYPG-UHFFFAOYSA-N
MW540.61 g/mol
LogP3.37
Rot. Bonds5

About 1-[7-amino-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-2-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 71128132) has the molecular formula C26H24N10O2S and a molecular weight of 540.61 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-2-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 CID71128132
Molecular FormulaC26H24N10O2S
Molecular Weight540.61 g/mol
Exact Mass540.18
IUPAC Name1-[7-amino-3-[6-(1,3-thiazol-2-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(-c4nccs4)nc3)cnn2c1N
InChIInChI=1S/C26H24N10O2S/c1-13(37)20-21(15-8-16-3-4-17(9-15)35(16)26(38)23-30-12-31-34-23)33-24-18(11-32-36(24)22(20)27)14-2-5-19(29-10-14)25-28-6-7-39-25/h2,5-7,10-12,15-17H,3-4,8-9,27H2,1H3,(H,30,31,34)
InChIKeyKIMMOOQQTODYPG-UHFFFAOYSA-N
XLogP3.37
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[7-amino-3-[6-(1,3-thiazol-2-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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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-2-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 71128132) is 1-[7-amino-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-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(-c4nccs4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(1,3-thiazol-2-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 KIMMOOQQTODYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N10O2S/c1-13(37)20-21(15-8-16-3-4-17(9-15)35(16)26(38)23-30-12-31-34-23)33-24-18(11-32-36(24)22(20)27)14-2-5-19(29-10-14)25-28-6-7-39-25/h2,5-7,10-12,15-17H,3-4,8-9,27H2,1H3,(H,30,31,34).
What are the key properties of 1-[7-amino-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-2-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 540.61 g/mol, XLogP of 3.37, 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-(1,3-thiazol-2-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 71128132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).