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

C26H26N12O2 — CID 67294564

IUPAC1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2nc(N)n[nH]2)nc2c(-c3ccc(-c4ncc[nH]4)nc3)cnn2c1N
InChIInChI=1S/C26H26N12O2/c1-12(39)19-20(14-8-15-3-4-16(9-14)37(15)25(40)23-34-26(28)36-35-23)33-24-17(11-32-38(24)21(19)27)13-2-5-18(31-10-13)22-29-6-7-30-22/h2,5-7,10-11,14-16H,3-4,8-9,27H2,1H3,(H,29,30)(H3,28,34,35,36)/t14?,15-,16+
InChIKeyKQZPVHZWNLPDKF-MQVJKMGUSA-N
MW538.58 g/mol
LogP2.22
Rot. Bonds5

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

1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67294564) has the molecular formula C26H26N12O2 and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67294564
Molecular FormulaC26H26N12O2
Molecular Weight538.58 g/mol
Exact Mass538.23
IUPAC Name1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2nc(N)n[nH]2)nc2c(-c3ccc(-c4ncc[nH]4)nc3)cnn2c1N
InChIInChI=1S/C26H26N12O2/c1-12(39)19-20(14-8-15-3-4-16(9-14)37(15)25(40)23-34-26(28)36-35-23)33-24-17(11-32-38(24)21(19)27)13-2-5-18(31-10-13)22-29-6-7-30-22/h2,5-7,10-11,14-16H,3-4,8-9,27H2,1H3,(H,29,30)(H3,28,34,35,36)/t14?,15-,16+
InChIKeyKQZPVHZWNLPDKF-MQVJKMGUSA-N
XLogP2.22
TPSA202.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-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-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67294564) is 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2nc(N)n[nH]2)nc2c(-c3ccc(-c4ncc[nH]4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is KQZPVHZWNLPDKF-MQVJKMGUSA-N. The full InChI is InChI=1S/C26H26N12O2/c1-12(39)19-20(14-8-15-3-4-16(9-14)37(15)25(40)23-34-26(28)36-35-23)33-24-17(11-32-38(24)21(19)27)13-2-5-18(31-10-13)22-29-6-7-30-22/h2,5-7,10-11,14-16H,3-4,8-9,27H2,1H3,(H,29,30)(H3,28,34,35,36)/t14?,15-,16+.
What are the key properties of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 538.58 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67294564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).