2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C38H31F5N12O — CID 158749037

IUPAC2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1nc2ccccc2n1-c1cc(N)nc(Nc2ccc(OC(F)F)cc2)n1.Cc1nn2ccccc2c1-c1cc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6.C19H16F2N6O/c1-11-17(15-4-2-3-9-28(15)27-11)14-10-16(23)26-18(25-14)24-13-7-5-12(6-8-13)19(20,21)22;1-11-23-14-4-2-3-5-15(14)27(11)17-10-16(22)25-19(26-17)24-12-6-8-13(9-7-12)28-18(20)21/h2-10H,1H3,(H3,23,24,25,26);2-10,18H,1H3,(H3,22,24,25,26)
InChIKeyINFUUVWCISPPNA-UHFFFAOYSA-N
MW766.74 g/mol
LogP8.50
Rot. Bonds8

About 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 158749037) has the molecular formula C38H31F5N12O and a molecular weight of 766.74 g/mol. Its IUPAC name is 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID158749037
Molecular FormulaC38H31F5N12O
Molecular Weight766.74 g/mol
Exact Mass766.27
IUPAC Name2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1nc2ccccc2n1-c1cc(N)nc(Nc2ccc(OC(F)F)cc2)n1.Cc1nn2ccccc2c1-c1cc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6.C19H16F2N6O/c1-11-17(15-4-2-3-9-28(15)27-11)14-10-16(23)26-18(25-14)24-13-7-5-12(6-8-13)19(20,21)22;1-11-23-14-4-2-3-5-15(14)27(11)17-10-16(22)25-19(26-17)24-12-6-8-13(9-7-12)28-18(20)21/h2-10H,1H3,(H3,23,24,25,26);2-10,18H,1H3,(H3,22,24,25,26)
InChIKeyINFUUVWCISPPNA-UHFFFAOYSA-N
XLogP8.50
TPSA172.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.74
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

3-(2-(2-methoxybenzyl)-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218687
3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1-[4-(piperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218688
4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide
CID 25218691
3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1-{4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218692
1-{4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218693
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
1-{4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl}ethan-1-one
CID 25218689
N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
CID 54764682
5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11237028
6-(1H-Benzoimidazol-2-yl)-5-methyl-4-(4-phenoxy-phenylamino)-pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 22179680
N-(4-(4-methylpiperazin-1-yl)benzyl)-3-(4-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 44530412
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 44530413

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 158749037) is 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1nc2ccccc2n1-c1cc(N)nc(Nc2ccc(OC(F)F)cc2)n1.Cc1nn2ccccc2c1-c1cc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is INFUUVWCISPPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6.C19H16F2N6O/c1-11-17(15-4-2-3-9-28(15)27-11)14-10-16(23)26-18(25-14)24-13-7-5-12(6-8-13)19(20,21)22;1-11-23-14-4-2-3-5-15(14)27(11)17-10-16(22)25-19(26-17)24-12-6-8-13(9-7-12)28-18(20)21/h2-10H,1H3,(H3,23,24,25,26);2-10,18H,1H3,(H3,22,24,25,26).
What are the key properties of 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 766.74 g/mol, XLogP of 8.50, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158749037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).