1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane

C22H21N7 — CID 25454282

IUPAC1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane
SMILESc1cnc(N2CCCN(c3nncc(-c4ccc5ccccc5c4)n3)CC2)nc1
InChIInChI=1S/C22H21N7/c1-2-6-18-15-19(8-7-17(18)5-1)20-16-25-27-22(26-20)29-12-4-11-28(13-14-29)21-23-9-3-10-24-21/h1-3,5-10,15-16H,4,11-14H2
InChIKeyYZCFYKVUXXYQBH-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.20
Rot. Bonds3

About 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane

1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane (PubChem CID 25454282) has the molecular formula C22H21N7 and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane
PubChem CID25454282
Molecular FormulaC22H21N7
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane
SMILESc1cnc(N2CCCN(c3nncc(-c4ccc5ccccc5c4)n3)CC2)nc1
InChIInChI=1S/C22H21N7/c1-2-6-18-15-19(8-7-17(18)5-1)20-16-25-27-22(26-20)29-12-4-11-28(13-14-29)21-23-9-3-10-24-21/h1-3,5-10,15-16H,4,11-14H2
InChIKeyYZCFYKVUXXYQBH-UHFFFAOYSA-N
XLogP3.20
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phenyl-3-pyrrolidin-1-yl-1,2,4-triazine
CID 6401202
5-naphthalen-2-yl-3-[(3R)-3-propoxypiperidin-1-yl]-1,2,4-triazine
CID 42525848
1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane
CID 25373449
[1-(4-naphthalen-2-ylpyrimidin-2-yl)azepan-4-yl]methanamine
CID 68725072
[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methanol
CID 25217111
1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)azepane
CID 42508182
4-naphthalen-2-yl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine
CID 68726476
5-[3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-yl]pyridine-2-carbonitrile
CID 126567204
5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine
CID 25450142
2-[3-(azetidin-1-ylmethyl)pyrrolidin-1-yl]-4-naphthalen-2-ylpyrimidine
CID 68727753
5-(3,4-dimethylphenyl)-3-piperazin-1-yl-1,2,4-triazine
CID 82487978
5-(3-methoxyphenyl)-3-piperazin-1-yl-1,2,4-triazine
CID 96667978

Frequently Asked Questions

What is the IUPAC name of 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane?
The IUPAC name of 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane (CID 25454282) is 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane?
The canonical SMILES for 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane is c1cnc(N2CCCN(c3nncc(-c4ccc5ccccc5c4)n3)CC2)nc1.
What is the InChIKey of 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane?
The InChIKey is YZCFYKVUXXYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7/c1-2-6-18-15-19(8-7-17(18)5-1)20-16-25-27-22(26-20)29-12-4-11-28(13-14-29)21-23-9-3-10-24-21/h1-3,5-10,15-16H,4,11-14H2.
What are the key properties of 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane?
1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane has a molecular weight of 383.46 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-naphthalen-2-yl-1,2,4-triazin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane is sourced from PubChem (CID 25454282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).