[4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium

C25H19ClFN8+ — CID 142311572

IUPAC[4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium
SMILES[H]/N=C/N=C(\N)c1cc(-c2ccnc(C=[NH2+])c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(Cl)c12
InChIInChI=1S/C25H18ClFN8/c1-13-34-23-17(25(30)33-12-29)9-15(14-4-6-31-16(8-14)11-28)10-21(23)35(13)20-5-7-32-24-19(27)3-2-18(26)22(20)24/h2-12,28H,1H3,(H3,29,30,33)/p+1
InChIKeyLCDJVJKHPMYLDO-UHFFFAOYSA-O
MW485.93 g/mol
LogP3.23
Rot. Bonds5

About [4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium

[4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium (PubChem CID 142311572) has the molecular formula C25H19ClFN8+ and a molecular weight of 485.93 g/mol. Its IUPAC name is [4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium.

Molecular Properties

Compound Name[4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium
PubChem CID142311572
Molecular FormulaC25H19ClFN8+
Molecular Weight485.93 g/mol
Exact Mass485.14
IUPAC Name[4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium
SMILES[H]/N=C/N=C(\N)c1cc(-c2ccnc(C=[NH2+])c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(Cl)c12
InChIInChI=1S/C25H18ClFN8/c1-13-34-23-17(25(30)33-12-29)9-15(14-4-6-31-16(8-14)11-28)10-21(23)35(13)20-5-7-32-24-19(27)3-2-18(26)22(20)24/h2-12,28H,1H3,(H3,29,30,33)/p+1
InChIKeyLCDJVJKHPMYLDO-UHFFFAOYSA-O
XLogP3.23
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

B-Raf inhibitor 1
CID 44223999
6-Chloro-3,4-Dimethyl-1-(3-Methylpyridin-4-Yl)-8-(Trifluoromethyl)imidazo[1,5-A]quinoxaline
CID 49821469
4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine
CID 134372959
(2-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744107
7-(5,6-Dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 56595784
1-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-1-methylguanidine
CID 130196686
1,6-Naphthyridine-6(5H)-ethanamine, 2-[[5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinyl]amino]-7,8-dihydro-N,N-dimethyl-
CID 130196825
8-Chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)quinoline-3-carbonitrile
CID 17759678
7-(5,6-Dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 76329214
7-(5,6-Dimethyl-2-pyridin-3-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 76332864
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 164614320
1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164627529

Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium?
The IUPAC name of [4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium (CID 142311572) is [4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium.
What is the SMILES notation for [4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium?
The canonical SMILES for [4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium is [H]/N=C/N=C(\N)c1cc(-c2ccnc(C=[NH2+])c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(Cl)c12.
What is the InChIKey of [4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium?
The InChIKey is LCDJVJKHPMYLDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18ClFN8/c1-13-34-23-17(25(30)33-12-29)9-15(14-4-6-31-16(8-14)11-28)10-21(23)35(13)20-5-7-32-24-19(27)3-2-18(26)22(20)24/h2-12,28H,1H3,(H3,29,30,33)/p+1.
What are the key properties of [4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium?
[4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium has a molecular weight of 485.93 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5-chloro-8-fluoroquinolin-4-yl)-7-(N'-methanimidoylcarbamimidoyl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]methylideneazanium is sourced from PubChem (CID 142311572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).