N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine

C37H27FN8O2 — CID 91199528

IUPACN-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2ccc(Oc3nccc(-c4cccc(Oc5ccc(Nc6nc7ccccc7[nH]6)cc5)n4)c3F)cc2)nc2ccccc21
InChIInChI=1S/C37H27FN8O2/c1-46-32-11-5-4-9-31(32)45-37(46)41-24-15-19-26(20-16-24)48-35-34(38)27(21-22-39-35)28-10-6-12-33(42-28)47-25-17-13-23(14-18-25)40-36-43-29-7-2-3-8-30(29)44-36/h2-22H,1H3,(H,41,45)(H2,40,43,44)
InChIKeyWHQLSZLBSCRWCD-UHFFFAOYSA-N
MW634.68 g/mol
LogP9.12
Rot. Bonds9

About N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine

N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine (PubChem CID 91199528) has the molecular formula C37H27FN8O2 and a molecular weight of 634.68 g/mol. Its IUPAC name is N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine
PubChem CID91199528
Molecular FormulaC37H27FN8O2
Molecular Weight634.68 g/mol
Exact Mass634.22
IUPAC NameN-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2ccc(Oc3nccc(-c4cccc(Oc5ccc(Nc6nc7ccccc7[nH]6)cc5)n4)c3F)cc2)nc2ccccc21
InChIInChI=1S/C37H27FN8O2/c1-46-32-11-5-4-9-31(32)45-37(46)41-24-15-19-26(20-16-24)48-35-34(38)27(21-22-39-35)28-10-6-12-33(42-28)47-25-17-13-23(14-18-25)40-36-43-29-7-2-3-8-30(29)44-36/h2-22H,1H3,(H,41,45)(H2,40,43,44)
InChIKeyWHQLSZLBSCRWCD-UHFFFAOYSA-N
XLogP9.12
TPSA114.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Raf265
CID 11656518
2-Aminobenzimidazole, 12
CID 17755723
2-{4-[(6,7-Difluoro-1h-Benzimidazol-2-Yl)amino]phenoxy}-N-Methyl-3,4'-Bipyridin-2'-Amine
CID 24983496
2-[(4-{[3-(Trifluoromethyl)pyridin-2-Yl]oxy}phenyl)amino]-1h-Benzimidazole-6-Carbonitrile
CID 59326984
N-(3-tert-butylphenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064750
N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983495
N-(4-(3-(2-((1-ethylpiperidin-4-yl)methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 46890253
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
(3S)-1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 9802240
1-(4-(3-(4-benzylpiperidin-1-yl)propoxy)phenyl)-5-fluoro-2-(pyridin-2-yl)-1H-benzo[d]imidazole
CID 11540902
N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11706779

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine?
The IUPAC name of N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine (CID 91199528) is N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine is Cn1c(Nc2ccc(Oc3nccc(-c4cccc(Oc5ccc(Nc6nc7ccccc7[nH]6)cc5)n4)c3F)cc2)nc2ccccc21.
What is the InChIKey of N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine?
The InChIKey is WHQLSZLBSCRWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27FN8O2/c1-46-32-11-5-4-9-31(32)45-37(46)41-24-15-19-26(20-16-24)48-35-34(38)27(21-22-39-35)28-10-6-12-33(42-28)47-25-17-13-23(14-18-25)40-36-43-29-7-2-3-8-30(29)44-36/h2-22H,1H3,(H,41,45)(H2,40,43,44).
What are the key properties of N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine?
N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine has a molecular weight of 634.68 g/mol, XLogP of 9.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[6-[4-(1H-benzimidazol-2-ylamino)phenoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]oxy]phenyl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 91199528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).