4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide

C25H26N8O2 — CID 177374244

IUPAC4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIInChI=1S/C25H26N8O2/c1-30(2)25(35)32-15-13-31(14-16-32)21-11-10-19(17-7-3-4-8-18(17)21)23(34)33-24(26)28-22(29-33)20-9-5-6-12-27-20/h3-12H,13-16H2,1-2H3,(H2,26,28,29)
InChIKeyIFINMXJTXCJNRA-UHFFFAOYSA-N
MW470.54 g/mol
LogP2.57
Rot. Bonds3

About 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 177374244) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID177374244
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIInChI=1S/C25H26N8O2/c1-30(2)25(35)32-15-13-31(14-16-32)21-11-10-19(17-7-3-4-8-18(17)21)23(34)33-24(26)28-22(29-33)20-9-5-6-12-27-20/h3-12H,13-16H2,1-2H3,(H2,26,28,29)
InChIKeyIFINMXJTXCJNRA-UHFFFAOYSA-N
XLogP2.57
TPSA113.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 177374244) is 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1.
What is the InChIKey of 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is IFINMXJTXCJNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-30(2)25(35)32-15-13-31(14-16-32)21-11-10-19(17-7-3-4-8-18(17)21)23(34)33-24(26)28-22(29-33)20-9-5-6-12-27-20/h3-12H,13-16H2,1-2H3,(H2,26,28,29).
What are the key properties of 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide?
4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)naphthalen-1-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 177374244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).