N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

C28H30BrN9O — CID 71136414

About N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71136414) has the molecular formula C28H30BrN9O and a molecular weight of 588.51 g/mol. Its IUPAC name is N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
• PubChem CID: 71136414
• Molecular Formula: C28H30BrN9O
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.18
• IUPAC Name: N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
• SMILES: CCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(N)c1Br
• InChI: InChI=1S/C28H30BrN9O/c1-3-14-37(28(39)26-32-17-33-36-26)20(4-2)11-13-23-24(29)25(30)38-27(35-23)21(16-34-38)19-10-12-22(31-15-19)18-8-6-5-7-9-18/h5-10,12,15-17,20H,3-4,11,13-14,30H2,1-2H3,(H,32,33,36)/t20-/m1/s1
• InChIKey: XSWVOPWQMCVLSS-HXUWFJFHSA-N
• XLogP: 5.18
• TPSA: 130.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?

The IUPAC name of N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (CID 71136414) is N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is CCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c(N)c1Br.

What is the InChIKey of N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?

The InChIKey is XSWVOPWQMCVLSS-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30BrN9O/c1-3-14-37(28(39)26-32-17-33-36-26)20(4-2)11-13-23-24(29)25(30)38-27(35-23)21(16-34-38)19-10-12-22(31-15-19)18-8-6-5-7-9-18/h5-10,12,15-17,20H,3-4,11,13-14,30H2,1-2H3,(H,32,33,36)/t20-/m1/s1.

What are the key properties of N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?

N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 588.51 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71136414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).