1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

C25H23F3N8O2 — CID 166927677

IUPAC1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCc1cc(Nc2ncnc3cnc(N(C)CC(O)C(F)(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C25H23F3N8O2/c1-14-8-15(4-7-20(14)38-16-5-6-19-17(9-16)32-13-36(19)3)33-23-22-18(30-12-31-23)10-29-24(34-22)35(2)11-21(37)25(26,27)28/h4-10,12-13,21,37H,11H2,1-3H3,(H,30,31,33)
InChIKeyFULCWGJEHPDVMJ-UHFFFAOYSA-N
MW524.51 g/mol
LogP4.51
Rot. Bonds7

About 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 166927677) has the molecular formula C25H23F3N8O2 and a molecular weight of 524.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
PubChem CID166927677
Molecular FormulaC25H23F3N8O2
Molecular Weight524.51 g/mol
Exact Mass524.19
IUPAC Name1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCc1cc(Nc2ncnc3cnc(N(C)CC(O)C(F)(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C25H23F3N8O2/c1-14-8-15(4-7-20(14)38-16-5-6-19-17(9-16)32-13-36(19)3)33-23-22-18(30-12-31-23)10-29-24(34-22)35(2)11-21(37)25(26,27)28/h4-10,12-13,21,37H,11H2,1-3H3,(H,30,31,33)
InChIKeyFULCWGJEHPDVMJ-UHFFFAOYSA-N
XLogP4.51
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 166927677) is 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is Cc1cc(Nc2ncnc3cnc(N(C)CC(O)C(F)(F)F)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The InChIKey is FULCWGJEHPDVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O2/c1-14-8-15(4-7-20(14)38-16-5-6-19-17(9-16)32-13-36(19)3)33-23-22-18(30-12-31-23)10-29-24(34-22)35(2)11-21(37)25(26,27)28/h4-10,12-13,21,37H,11H2,1-3H3,(H,30,31,33).
What are the key properties of 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 524.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[methyl-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 166927677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).