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

C26H25N11O2 — CID 67295202

IUPAC1-[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
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-n4cccn4)nc3)cnn2c1N
InChIInChI=1S/C26H25N11O2/c1-14(38)21-22(16-9-17-4-5-18(10-16)36(17)26(39)24-29-13-30-34-24)33-25-19(12-32-37(25)23(21)27)15-3-6-20(28-11-15)35-8-2-7-31-35/h2-3,6-8,11-13,16-18H,4-5,9-10,27H2,1H3,(H,29,30,34)/t16?,17-,18+
InChIKeyPGJPNQRVIRZPIM-AYHJJNSGSA-N
MW523.56 g/mol
LogP2.43
Rot. Bonds5

About 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

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 (PubChem CID 67295202) has the molecular formula C26H25N11O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67295202
Molecular FormulaC26H25N11O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name1-[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
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-n4cccn4)nc3)cnn2c1N
InChIInChI=1S/C26H25N11O2/c1-14(38)21-22(16-9-17-4-5-18(10-16)36(17)26(39)24-29-13-30-34-24)33-25-19(12-32-37(25)23(21)27)15-3-6-20(28-11-15)35-8-2-7-31-35/h2-3,6-8,11-13,16-18H,4-5,9-10,27H2,1H3,(H,29,30,34)/t16?,17-,18+
InChIKeyPGJPNQRVIRZPIM-AYHJJNSGSA-N
XLogP2.43
TPSA165.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-n4cccn4)nc3)cnn2c1N.
What is the InChIKey of 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?
The InChIKey is PGJPNQRVIRZPIM-AYHJJNSGSA-N. The full InChI is InChI=1S/C26H25N11O2/c1-14(38)21-22(16-9-17-4-5-18(10-16)36(17)26(39)24-29-13-30-34-24)33-25-19(12-32-37(25)23(21)27)15-3-6-20(28-11-15)35-8-2-7-31-35/h2-3,6-8,11-13,16-18H,4-5,9-10,27H2,1H3,(H,29,30,34)/t16?,17-,18+.
What are the key properties of 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?
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 has a molecular weight of 523.56 g/mol, XLogP of 2.43, 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-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 is sourced from PubChem (CID 67295202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).