ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate

C24H29N7O3 — CID 11385721

IUPACethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncn(-c3ccnc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1
InChIInChI=1S/C24H29N7O3/c1-5-34-23(33)19-6-8-20(9-7-19)27-24-26-15-30(28-24)21-10-11-25-22(12-21)29-13-16(2)31(18(4)32)17(3)14-29/h6-12,15-17H,5,13-14H2,1-4H3,(H,27,28)/t16-,17+
InChIKeyOJBKWQFHFSNKRV-CALCHBBNSA-N
MW463.54 g/mol
LogP3.03
Rot. Bonds6

About ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate

ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate (PubChem CID 11385721) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate
PubChem CID11385721
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Nameethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncn(-c3ccnc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1
InChIInChI=1S/C24H29N7O3/c1-5-34-23(33)19-6-8-20(9-7-19)27-24-26-15-30(28-24)21-10-11-25-22(12-21)29-13-16(2)31(18(4)32)17(3)14-29/h6-12,15-17H,5,13-14H2,1-4H3,(H,27,28)/t16-,17+
InChIKeyOJBKWQFHFSNKRV-CALCHBBNSA-N
XLogP3.03
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 58883343
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-[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
N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]furan-2-carboxamide;N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]thiophene-2-carboxamide;1-[(2R,6S)-4-[4-[3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 159419993
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228
ethyl 4-[[2-(3-methylpiperidin-1-yl)pyridine-4-carbonyl]amino]benzoate
CID 109175803
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea
CID 58613313
ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 54167175
ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58949392
ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 57440411

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate (CID 11385721) is ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncn(-c3ccnc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate?
The InChIKey is OJBKWQFHFSNKRV-CALCHBBNSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-5-34-23(33)19-6-8-20(9-7-19)27-24-26-15-30(28-24)21-10-11-25-22(12-21)29-13-16(2)31(18(4)32)17(3)14-29/h6-12,15-17H,5,13-14H2,1-4H3,(H,27,28)/t16-,17+.
What are the key properties of ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate?
ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate has a molecular weight of 463.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate is sourced from PubChem (CID 11385721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).