4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

C39H31ClF4N12 — CID 158186520

IUPAC4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(-n3c(C)nc4cc(F)ccc43)nc(N)c2F)cc1.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(Cl)c(F)c2)c1F
InChIInChI=1S/C20H15ClF2N6.C19H16F2N6/c21-12-8-7-11(9-13(12)22)25-18-16(23)17(24)27-20(28-18)29-15-4-2-1-3-14(15)26-19(29)10-5-6-10;1-10-3-6-13(7-4-10)24-18-16(21)17(22)25-19(26-18)27-11(2)23-14-9-12(20)5-8-15(14)27/h1-4,7-10H,5-6H2,(H3,24,25,27,28);3-9H,1-2H3,(H3,22,24,25,26)
InChIKeyFZEYNFGOBACFCL-UHFFFAOYSA-N
MW779.21 g/mol
LogP8.99
Rot. Bonds7

About 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (PubChem CID 158186520) has the molecular formula C39H31ClF4N12 and a molecular weight of 779.21 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
PubChem CID158186520
Molecular FormulaC39H31ClF4N12
Molecular Weight779.21 g/mol
Exact Mass778.24
IUPAC Name4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(-n3c(C)nc4cc(F)ccc43)nc(N)c2F)cc1.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(Cl)c(F)c2)c1F
InChIInChI=1S/C20H15ClF2N6.C19H16F2N6/c21-12-8-7-11(9-13(12)22)25-18-16(23)17(24)27-20(28-18)29-15-4-2-1-3-14(15)26-19(29)10-5-6-10;1-10-3-6-13(7-4-10)24-18-16(21)17(22)25-19(26-18)27-11(2)23-14-9-12(20)5-8-15(14)27/h1-4,7-10H,5-6H2,(H3,24,25,27,28);3-9H,1-2H3,(H3,22,24,25,26)
InChIKeyFZEYNFGOBACFCL-UHFFFAOYSA-N
XLogP8.99
TPSA163.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.21
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (CID 158186520) is 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is Cc1ccc(Nc2nc(-n3c(C)nc4cc(F)ccc43)nc(N)c2F)cc1.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(Cl)c(F)c2)c1F.
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The InChIKey is FZEYNFGOBACFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N6.C19H16F2N6/c21-12-8-7-11(9-13(12)22)25-18-16(23)17(24)27-20(28-18)29-15-4-2-1-3-14(15)26-19(29)10-5-6-10;1-10-3-6-13(7-4-10)24-18-16(21)17(22)25-19(26-18)27-11(2)23-14-9-12(20)5-8-15(14)27/h1-4,7-10H,5-6H2,(H3,24,25,27,28);3-9H,1-2H3,(H3,22,24,25,26).
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine has a molecular weight of 779.21 g/mol, XLogP of 8.99, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-fluorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 158186520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).