8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one

C23H17ClF3N7O2 — CID 166523743

IUPAC8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one
SMILESCn1c(CO)nc2ccc(-c3nc4cnc(NCC(F)(F)F)nc4n(-c4ccc(Cl)cc4)c3=O)cc21
InChIInChI=1S/C23H17ClF3N7O2/c1-33-17-8-12(2-7-15(17)30-18(33)10-35)19-21(36)34(14-5-3-13(24)4-6-14)20-16(31-19)9-28-22(32-20)29-11-23(25,26)27/h2-9,35H,10-11H2,1H3,(H,28,29,32)
InChIKeySMZWSXINJXGIRJ-UHFFFAOYSA-N
MW515.88 g/mol
LogP3.85
Rot. Bonds5

About 8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one

8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one (PubChem CID 166523743) has the molecular formula C23H17ClF3N7O2 and a molecular weight of 515.88 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one
PubChem CID166523743
Molecular FormulaC23H17ClF3N7O2
Molecular Weight515.88 g/mol
Exact Mass515.11
IUPAC Name8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one
SMILESCn1c(CO)nc2ccc(-c3nc4cnc(NCC(F)(F)F)nc4n(-c4ccc(Cl)cc4)c3=O)cc21
InChIInChI=1S/C23H17ClF3N7O2/c1-33-17-8-12(2-7-15(17)30-18(33)10-35)19-21(36)34(14-5-3-13(24)4-6-14)20-16(31-19)9-28-22(32-20)29-11-23(25,26)27/h2-9,35H,10-11H2,1H3,(H,28,29,32)
InChIKeySMZWSXINJXGIRJ-UHFFFAOYSA-N
XLogP3.85
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.88
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one?
The IUPAC name of 8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one (CID 166523743) is 8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one.
What is the SMILES notation for 8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one?
The canonical SMILES for 8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one is Cn1c(CO)nc2ccc(-c3nc4cnc(NCC(F)(F)F)nc4n(-c4ccc(Cl)cc4)c3=O)cc21.
What is the InChIKey of 8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one?
The InChIKey is SMZWSXINJXGIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N7O2/c1-33-17-8-12(2-7-15(17)30-18(33)10-35)19-21(36)34(14-5-3-13(24)4-6-14)20-16(31-19)9-28-22(32-20)29-11-23(25,26)27/h2-9,35H,10-11H2,1H3,(H,28,29,32).
What are the key properties of 8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one?
8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one has a molecular weight of 515.88 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-6-[2-(hydroxymethyl)-3-methylbenzimidazol-5-yl]-2-(2,2,2-trifluoroethylamino)pteridin-7-one is sourced from PubChem (CID 166523743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).