6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine

C30H33N5O2 — CID 70987538

IUPAC6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
SMILESCCCCC(C)COc1ccc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2c1
InChIInChI=1S/C30H33N5O2/c1-5-6-7-20(2)17-36-23-9-11-26-25(15-23)30(32-18-31-26)34-22-8-13-29(21(3)14-22)37-24-10-12-28-27(16-24)33-19-35(28)4/h8-16,18-20H,5-7,17H2,1-4H3,(H,31,32,34)
InChIKeyFVIUIIGLCNPZGT-UHFFFAOYSA-N
MW495.63 g/mol
LogP7.57
Rot. Bonds10

About 6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine

6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine (PubChem CID 70987538) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
PubChem CID70987538
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
SMILESCCCCC(C)COc1ccc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2c1
InChIInChI=1S/C30H33N5O2/c1-5-6-7-20(2)17-36-23-9-11-26-25(15-23)30(32-18-31-26)34-22-8-13-29(21(3)14-22)37-24-10-12-28-27(16-24)33-19-35(28)4/h8-16,18-20H,5-7,17H2,1-4H3,(H,31,32,34)
InChIKeyFVIUIIGLCNPZGT-UHFFFAOYSA-N
XLogP7.57
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 58139957
N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide
CID 58139961
butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane
CID 171094548
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
1,1,3-trimethyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]urea
CID 58140170
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 167269385
4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]butan-2-one
CID 58139894
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
1-[(3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 169133518
(1S,5R)-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 167318588
6-N-methoxy-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 167318715
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
The IUPAC name of 6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine (CID 70987538) is 6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine.
What is the SMILES notation for 6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
The canonical SMILES for 6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine is CCCCC(C)COc1ccc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2c1.
What is the InChIKey of 6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
The InChIKey is FVIUIIGLCNPZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-5-6-7-20(2)17-36-23-9-11-26-25(15-23)30(32-18-31-26)34-22-8-13-29(21(3)14-22)37-24-10-12-28-27(16-24)33-19-35(28)4/h8-16,18-20H,5-7,17H2,1-4H3,(H,31,32,34).
What are the key properties of 6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine has a molecular weight of 495.63 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine is sourced from PubChem (CID 70987538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).