7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile

C28H24N10O — CID 67294779

About 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile

7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile (PubChem CID 67294779) has the molecular formula C28H24N10O and a molecular weight of 516.57 g/mol. Its IUPAC name is 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile
• PubChem CID: 67294779
• Molecular Formula: C28H24N10O
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.21
• IUPAC Name: 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile
• SMILES: N#Cc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C28H24N10O/c29-12-21-24(18-10-19-7-8-20(11-18)37(19)28(39)26-32-15-33-36-26)35-27-22(14-34-38(27)25(21)30)17-6-9-23(31-13-17)16-4-2-1-3-5-16/h1-6,9,13-15,18-20H,7-8,10-11,30H2,(H,32,33,36)/t18?,19-,20+
• InChIKey: GCTJJGRQSHTERT-IHWFROFDSA-N
• XLogP: 3.58
• TPSA: 154.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile?

The IUPAC name of 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile (CID 67294779) is 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile.

What is the SMILES notation for 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile?

The canonical SMILES for 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile is N#Cc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile?

The InChIKey is GCTJJGRQSHTERT-IHWFROFDSA-N. The full InChI is InChI=1S/C28H24N10O/c29-12-21-24(18-10-19-7-8-20(11-18)37(19)28(39)26-32-15-33-36-26)35-27-22(14-34-38(27)25(21)30)17-6-9-23(31-13-17)16-4-2-1-3-5-16/h1-6,9,13-15,18-20H,7-8,10-11,30H2,(H,32,33,36)/t18?,19-,20+.

What are the key properties of 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile?

7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile has a molecular weight of 516.57 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-(6-phenyl-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]pyrimidine-6-carbonitrile is sourced from PubChem (CID 67294779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).