1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine

C25H32FN7O3 — CID 168813849

IUPAC1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine
SMILESCOc1cccc(OC)c1C(=O)N1CCN(CCCCC/N=C(\NC#N)Nc2ccncc2F)CC1
InChIInChI=1S/C25H32FN7O3/c1-35-21-7-6-8-22(36-2)23(21)24(34)33-15-13-32(14-16-33)12-5-3-4-10-29-25(30-18-27)31-20-9-11-28-17-19(20)26/h6-9,11,17H,3-5,10,12-16H2,1-2H3,(H2,28,29,30,31)
InChIKeyFOOAKGXWZYLNLB-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.70
Rot. Bonds10

About 1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine

1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine (PubChem CID 168813849) has the molecular formula C25H32FN7O3 and a molecular weight of 497.58 g/mol. Its IUPAC name is 1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine
PubChem CID168813849
Molecular FormulaC25H32FN7O3
Molecular Weight497.58 g/mol
Exact Mass497.26
IUPAC Name1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine
SMILESCOc1cccc(OC)c1C(=O)N1CCN(CCCCC/N=C(\NC#N)Nc2ccncc2F)CC1
InChIInChI=1S/C25H32FN7O3/c1-35-21-7-6-8-22(36-2)23(21)24(34)33-15-13-32(14-16-33)12-5-3-4-10-29-25(30-18-27)31-20-9-11-28-17-19(20)26/h6-9,11,17H,3-5,10,12-16H2,1-2H3,(H2,28,29,30,31)
InChIKeyFOOAKGXWZYLNLB-UHFFFAOYSA-N
XLogP2.70
TPSA115.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine
CID 168813843
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
(2,6-dimethoxyphenyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 113074998
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
1-cyano-2-[5-(3-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
CID 46937634
2-[4-(2-fluoro-6-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 65434176
N-[8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]octyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 89051917
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
10-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]decanoic acid
CID 143831521
4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19597365

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine?
The IUPAC name of 1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine (CID 168813849) is 1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine.
What is the SMILES notation for 1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine?
The canonical SMILES for 1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine is COc1cccc(OC)c1C(=O)N1CCN(CCCCC/N=C(\NC#N)Nc2ccncc2F)CC1.
What is the InChIKey of 1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine?
The InChIKey is FOOAKGXWZYLNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O3/c1-35-21-7-6-8-22(36-2)23(21)24(34)33-15-13-32(14-16-33)12-5-3-4-10-29-25(30-18-27)31-20-9-11-28-17-19(20)26/h6-9,11,17H,3-5,10,12-16H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine?
1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine has a molecular weight of 497.58 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[5-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]pentyl]-3-(3-fluoro-4-pyridinyl)guanidine is sourced from PubChem (CID 168813849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).