propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

C24H31N9O3 — CID 58613259

IUPACpropyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(Nc2nc(N)n(-c3ccnc(N4CCCN(C(C)=O)CC4)c3)n2)cc1
InChIInChI=1S/C24H31N9O3/c1-3-15-36-24(35)28-19-7-5-18(6-8-19)27-23-29-22(25)33(30-23)20-9-10-26-21(16-20)32-12-4-11-31(13-14-32)17(2)34/h5-10,16H,3-4,11-15H2,1-2H3,(H,28,35)(H3,25,27,29,30)
InChIKeySYAZNRNCAOVWLW-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.01
Rot. Bonds7

About propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 58613259) has the molecular formula C24H31N9O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Namepropyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
PubChem CID58613259
Molecular FormulaC24H31N9O3
Molecular Weight493.57 g/mol
Exact Mass493.25
IUPAC Namepropyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(Nc2nc(N)n(-c3ccnc(N4CCCN(C(C)=O)CC4)c3)n2)cc1
InChIInChI=1S/C24H31N9O3/c1-3-15-36-24(35)28-19-7-5-18(6-8-19)27-23-29-22(25)33(30-23)20-9-10-26-21(16-20)32-12-4-11-31(13-14-32)17(2)34/h5-10,16H,3-4,11-15H2,1-2H3,(H,28,35)(H3,25,27,29,30)
InChIKeySYAZNRNCAOVWLW-UHFFFAOYSA-N
XLogP3.01
TPSA143.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate with MolForge

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Related Compounds

butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 58613282
2,2-dimethylpropyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 58613314
propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
CID 58613310
2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 25242555
N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide
CID 25242292
ethyl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate;methyl 4-[4-[[5-amino-1-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
CID 158784021
ethyl 4-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
CID 58883305
ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 25242249
1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione
CID 25242525
1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 24987674
ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 58976640
3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 58613341

Frequently Asked Questions

What is the IUPAC name of propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The IUPAC name of propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 58613259) is propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.
What is the SMILES notation for propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The canonical SMILES for propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is CCCOC(=O)Nc1ccc(Nc2nc(N)n(-c3ccnc(N4CCCN(C(C)=O)CC4)c3)n2)cc1.
What is the InChIKey of propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The InChIKey is SYAZNRNCAOVWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O3/c1-3-15-36-24(35)28-19-7-5-18(6-8-19)27-23-29-22(25)33(30-23)20-9-10-26-21(16-20)32-12-4-11-31(13-14-32)17(2)34/h5-10,16H,3-4,11-15H2,1-2H3,(H,28,35)(H3,25,27,29,30).
What are the key properties of propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate has a molecular weight of 493.57 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 58613259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).