2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol

C27H24ClFN6O2 — CID 129228509

IUPAC2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol
SMILESCn1c(NCc2ccc(Oc3ncc(Cl)cn3)cc2)nc2ccc(NCC(O)c3ccc(F)cc3)cc21
InChIInChI=1S/C27H24ClFN6O2/c1-35-24-12-21(30-16-25(36)18-4-6-20(29)7-5-18)8-11-23(24)34-26(35)31-13-17-2-9-22(10-3-17)37-27-32-14-19(28)15-33-27/h2-12,14-15,25,30,36H,13,16H2,1H3,(H,31,34)
InChIKeyDSJARFQJEJHZLO-UHFFFAOYSA-N
MW518.98 g/mol
LogP5.71
Rot. Bonds9

About 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol

2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol (PubChem CID 129228509) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol
PubChem CID129228509
Molecular FormulaC27H24ClFN6O2
Molecular Weight518.98 g/mol
Exact Mass518.16
IUPAC Name2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol
SMILESCn1c(NCc2ccc(Oc3ncc(Cl)cn3)cc2)nc2ccc(NCC(O)c3ccc(F)cc3)cc21
InChIInChI=1S/C27H24ClFN6O2/c1-35-24-12-21(30-16-25(36)18-4-6-20(29)7-5-18)8-11-23(24)34-26(35)31-13-17-2-9-22(10-3-17)37-27-32-14-19(28)15-33-27/h2-12,14-15,25,30,36H,13,16H2,1H3,(H,31,34)
InChIKeyDSJARFQJEJHZLO-UHFFFAOYSA-N
XLogP5.71
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol (CID 129228509) is 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol is Cn1c(NCc2ccc(Oc3ncc(Cl)cn3)cc2)nc2ccc(NCC(O)c3ccc(F)cc3)cc21.
What is the InChIKey of 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol?
The InChIKey is DSJARFQJEJHZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c1-35-24-12-21(30-16-25(36)18-4-6-20(29)7-5-18)8-11-23(24)34-26(35)31-13-17-2-9-22(10-3-17)37-27-32-14-19(28)15-33-27/h2-12,14-15,25,30,36H,13,16H2,1H3,(H,31,34).
What are the key properties of 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol?
2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol has a molecular weight of 518.98 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(5-chloropyrimidin-2-yl)oxyphenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 129228509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).