[4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol

C25H20F2N4O4 — CID 123678313

IUPAC[4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol
SMILESCOc1cc2[nH]c3c(Oc4ccc(NC(O)c5ccccc5F)cc4F)ncnc3c2cc1OC
InChIInChI=1S/C25H20F2N4O4/c1-33-20-10-15-18(11-21(20)34-2)31-23-22(15)28-12-29-25(23)35-19-8-7-13(9-17(19)27)30-24(32)14-5-3-4-6-16(14)26/h3-12,24,30-32H,1-2H3
InChIKeyIRJXNCCDGJSDJE-UHFFFAOYSA-N
MW478.46 g/mol
LogP5.30
Rot. Bonds7

About [4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol

[4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol (PubChem CID 123678313) has the molecular formula C25H20F2N4O4 and a molecular weight of 478.46 g/mol. Its IUPAC name is [4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol.

Molecular Properties

Compound Name[4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol
PubChem CID123678313
Molecular FormulaC25H20F2N4O4
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Name[4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol
SMILESCOc1cc2[nH]c3c(Oc4ccc(NC(O)c5ccccc5F)cc4F)ncnc3c2cc1OC
InChIInChI=1S/C25H20F2N4O4/c1-33-20-10-15-18(11-21(20)34-2)31-23-22(15)28-12-29-25(23)35-19-8-7-13(9-17(19)27)30-24(32)14-5-3-4-6-16(14)26/h3-12,24,30-32H,1-2H3
InChIKeyIRJXNCCDGJSDJE-UHFFFAOYSA-N
XLogP5.30
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-difluorophenyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 139962098
3,4-difluoro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43193828
1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide
CID 123918784
2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide
CID 134566590
7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
CID 942038
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46395892
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46395883
7,8-dimethoxy-4-(2-phenyl-4,5-dihydroimidazol-1-yl)-5H-pyrimido[5,4-b]indole
CID 4293062
N-(5-bromo-2-pyridinyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 3731179
N-(2,5-dibromophenyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 139962103
1-(3,4-dimethoxyphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea
CID 122303190
1-[4-(4-ethyl-2-methoxyphenoxy)-3-fluoroanilino]butan-1-ol
CID 141196334

Frequently Asked Questions

What is the IUPAC name of [4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol?
The IUPAC name of [4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol (CID 123678313) is [4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol.
What is the SMILES notation for [4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol?
The canonical SMILES for [4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol is COc1cc2[nH]c3c(Oc4ccc(NC(O)c5ccccc5F)cc4F)ncnc3c2cc1OC.
What is the InChIKey of [4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol?
The InChIKey is IRJXNCCDGJSDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O4/c1-33-20-10-15-18(11-21(20)34-2)31-23-22(15)28-12-29-25(23)35-19-8-7-13(9-17(19)27)30-24(32)14-5-3-4-6-16(14)26/h3-12,24,30-32H,1-2H3.
What are the key properties of [4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol?
[4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol has a molecular weight of 478.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)oxy]-3-fluoroanilino]-(2-fluorophenyl)methanol is sourced from PubChem (CID 123678313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).