2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine

C41H33F7N12O2 — CID 160660263

IUPAC2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
SMILESCCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(OC(F)F)c(F)c2)c1F
InChIInChI=1S/C21H16F4N6O.C20H17F3N6O/c22-12-9-11(7-8-15(12)32-20(24)25)27-18-16(23)17(26)29-21(30-18)31-14-4-2-1-3-13(14)28-19(31)10-5-6-10;1-2-15-26-13-5-3-4-6-14(13)29(15)20-27-17(24)16(21)18(28-20)25-11-7-9-12(10-8-11)30-19(22)23/h1-4,7-10,20H,5-6H2,(H3,26,27,29,30);3-10,19H,2H2,1H3,(H3,24,25,27,28)
InChIKeyRLOSHHCJFAUCLL-UHFFFAOYSA-N
MW858.78 g/mol
LogP9.34
Rot. Bonds12

About 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine

2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine (PubChem CID 160660263) has the molecular formula C41H33F7N12O2 and a molecular weight of 858.78 g/mol. Its IUPAC name is 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
PubChem CID160660263
Molecular FormulaC41H33F7N12O2
Molecular Weight858.78 g/mol
Exact Mass858.27
IUPAC Name2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
SMILESCCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(OC(F)F)c(F)c2)c1F
InChIInChI=1S/C21H16F4N6O.C20H17F3N6O/c22-12-9-11(7-8-15(12)32-20(24)25)27-18-16(23)17(26)29-21(30-18)31-14-4-2-1-3-13(14)28-19(31)10-5-6-10;1-2-15-26-13-5-3-4-6-14(13)29(15)20-27-17(24)16(21)18(28-20)25-11-7-9-12(10-8-11)30-19(22)23/h1-4,7-10,20H,5-6H2,(H3,26,27,29,30);3-10,19H,2H2,1H3,(H3,24,25,27,28)
InChIKeyRLOSHHCJFAUCLL-UHFFFAOYSA-N
XLogP9.34
TPSA181.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.78
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The IUPAC name of 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine (CID 160660263) is 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine is CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.Nc1nc(-n2c(C3CC3)nc3ccccc32)nc(Nc2ccc(OC(F)F)c(F)c2)c1F.
What is the InChIKey of 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The InChIKey is RLOSHHCJFAUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O.C20H17F3N6O/c22-12-9-11(7-8-15(12)32-20(24)25)27-18-16(23)17(26)29-21(30-18)31-14-4-2-1-3-13(14)28-19(31)10-5-6-10;1-2-15-26-13-5-3-4-6-14(13)29(15)20-27-17(24)16(21)18(28-20)25-11-7-9-12(10-8-11)30-19(22)23/h1-4,7-10,20H,5-6H2,(H3,26,27,29,30);3-10,19H,2H2,1H3,(H3,24,25,27,28).
What are the key properties of 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine has a molecular weight of 858.78 g/mol, XLogP of 9.34, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine is sourced from PubChem (CID 160660263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).