4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C37H29F6N13O — CID 157362958

IUPAC4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncccc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6O.C18H14F3N7/c1-10-24-14-7-2-11(20)8-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22;1-10-24-16-13(3-2-8-23-16)28(10)17-26-14(22)9-15(27-17)25-12-6-4-11(5-7-12)18(19,20)21/h2-9,18H,1H3,(H3,23,25,26,27);2-9H,1H3,(H3,22,25,26,27)
InChIKeyBIVUVBJAVRMHAY-UHFFFAOYSA-N
MW785.72 g/mol
LogP8.05
Rot. Bonds8

About 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 157362958) has the molecular formula C37H29F6N13O and a molecular weight of 785.72 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID157362958
Molecular FormulaC37H29F6N13O
Molecular Weight785.72 g/mol
Exact Mass785.25
IUPAC Name4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncccc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6O.C18H14F3N7/c1-10-24-14-7-2-11(20)8-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22;1-10-24-16-13(3-2-8-23-16)28(10)17-26-14(22)9-15(27-17)25-12-6-4-11(5-7-12)18(19,20)21/h2-9,18H,1H3,(H3,23,25,26,27);2-9H,1H3,(H3,22,25,26,27)
InChIKeyBIVUVBJAVRMHAY-UHFFFAOYSA-N
XLogP8.05
TPSA185.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.72
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

Raf265
CID 11656518
2,4-Disubstituted Pyrimidine 2g
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9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
2-{4-[(6,7-Difluoro-1h-Benzimidazol-2-Yl)amino]phenoxy}-N-Methyl-3,4'-Bipyridin-2'-Amine
CID 24983496
3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 86278982
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 25183355
4-[4-(4-methoxyphenyl)piperazino]-5H-pyrimido[5,4-b]indole
CID 1475855
1-(4-(3-(4-benzylpiperidin-1-yl)propoxy)phenyl)-5-fluoro-2-(pyridin-2-yl)-1H-benzo[d]imidazole
CID 11540902
1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 16064449
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064891
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[2-(5-methyl-1H-imidazol-2-yl)pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064893
4-(4-Benzyloxyanilino)-6-(N-methylimidazol-5-yl)pyrido[3,4-d]pyrimidine
CID 22112846

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 157362958) is 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncccc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is BIVUVBJAVRMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O.C18H14F3N7/c1-10-24-14-7-2-11(20)8-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22;1-10-24-16-13(3-2-8-23-16)28(10)17-26-14(22)9-15(27-17)25-12-6-4-11(5-7-12)18(19,20)21/h2-9,18H,1H3,(H3,23,25,26,27);2-9H,1H3,(H3,22,25,26,27).
What are the key properties of 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 785.72 g/mol, XLogP of 8.05, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 157362958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).