2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C37H28ClF6N13O — CID 159614499

IUPAC2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2cc(Cl)ccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncc(F)cn2c1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H15ClF2N6O.C18H13F4N7/c1-10-24-14-8-11(20)2-7-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22;1-9-15(29-8-11(19)7-24-17(29)25-9)16-27-13(23)6-14(28-16)26-12-4-2-10(3-5-12)18(20,21)22/h2-9,18H,1H3,(H3,23,25,26,27);2-8H,1H3,(H3,23,26,27,28)
InChIKeyMNCPLQJMIMLZGV-UHFFFAOYSA-N
MW820.16 g/mol
LogP8.68
Rot. Bonds8

About 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 159614499) has the molecular formula C37H28ClF6N13O and a molecular weight of 820.16 g/mol. Its IUPAC name is 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID159614499
Molecular FormulaC37H28ClF6N13O
Molecular Weight820.16 g/mol
Exact Mass819.21
IUPAC Name2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2cc(Cl)ccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncc(F)cn2c1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H15ClF2N6O.C18H13F4N7/c1-10-24-14-8-11(20)2-7-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22;1-9-15(29-8-11(19)7-24-17(29)25-9)16-27-13(23)6-14(28-16)26-12-4-2-10(3-5-12)18(20,21)22/h2-9,18H,1H3,(H3,23,25,26,27);2-8H,1H3,(H3,23,26,27,28)
InChIKeyMNCPLQJMIMLZGV-UHFFFAOYSA-N
XLogP8.68
TPSA184.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.16
LogP ≤ 58.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[8-(2-Chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
CID 135156137
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine
CID 135156239
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)pyridin-3-yl]urea
CID 135156251
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)pyridin-3-yl]piperazine-1-carboxamide
CID 135156278
1-[1-[8-(2-Chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
CID 135156443
N-(2-chloro-4-methylphenyl)-2-(2,6-difluorophenoxy)-9-ethylpurin-8-amine
CID 44414887
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 56849560
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
CID 155514667
8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
CID 54760030
US9650358, Example 118
CID 90412905
US9650358, Example 120
CID 90413585
US11420970, Example 181
CID 156073161

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 159614499) is 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1nc2cc(Cl)ccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncc(F)cn2c1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is MNCPLQJMIMLZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6O.C18H13F4N7/c1-10-24-14-8-11(20)2-7-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22;1-9-15(29-8-11(19)7-24-17(29)25-9)16-27-13(23)6-14(28-16)26-12-4-2-10(3-5-12)18(20,21)22/h2-9,18H,1H3,(H3,23,25,26,27);2-8H,1H3,(H3,23,26,27,28).
What are the key properties of 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 820.16 g/mol, XLogP of 8.68, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 159614499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).