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

C28H26N10O2 — CID 67295133

IUPAC1-[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
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccncc4)nc3)cnn2c1N
InChIInChI=1S/C28H26N10O2/c1-15(39)23-24(18-10-19-3-4-20(11-18)37(19)28(40)26-32-14-33-36-26)35-27-21(13-34-38(27)25(23)29)17-2-5-22(31-12-17)16-6-8-30-9-7-16/h2,5-9,12-14,18-20H,3-4,10-11,29H2,1H3,(H,32,33,36)/t18?,19-,20+
InChIKeyCVZCOVCIYGEEMC-IHWFROFDSA-N
MW534.58 g/mol
LogP3.31
Rot. Bonds5

About 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

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 (PubChem CID 67295133) has the molecular formula C28H26N10O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67295133
Molecular FormulaC28H26N10O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name1-[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
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccncc4)nc3)cnn2c1N
InChIInChI=1S/C28H26N10O2/c1-15(39)23-24(18-10-19-3-4-20(11-18)37(19)28(40)26-32-14-33-36-26)35-27-21(13-34-38(27)25(23)29)17-2-5-22(31-12-17)16-6-8-30-9-7-16/h2,5-9,12-14,18-20H,3-4,10-11,29H2,1H3,(H,32,33,36)/t18?,19-,20+
InChIKeyCVZCOVCIYGEEMC-IHWFROFDSA-N
XLogP3.31
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccncc4)nc3)cnn2c1N.
What is the InChIKey of 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?
The InChIKey is CVZCOVCIYGEEMC-IHWFROFDSA-N. The full InChI is InChI=1S/C28H26N10O2/c1-15(39)23-24(18-10-19-3-4-20(11-18)37(19)28(40)26-32-14-33-36-26)35-27-21(13-34-38(27)25(23)29)17-2-5-22(31-12-17)16-6-8-30-9-7-16/h2,5-9,12-14,18-20H,3-4,10-11,29H2,1H3,(H,32,33,36)/t18?,19-,20+.
What are the key properties of 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?
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 has a molecular weight of 534.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67295133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).