2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one

C26H27F3N8O2 — CID 134444914

IUPAC2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one
SMILESCNc1cccc(-n2c(=O)c(C(F)(F)F)nc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
InChIInChI=1S/C26H27F3N8O2/c1-30-16-5-4-6-18(13-16)37-23-19(33-22(24(37)38)26(27,28)29)15-31-25(34-23)32-17-7-8-20(21(14-17)39-3)36-11-9-35(2)10-12-36/h4-8,13-15,30H,9-12H2,1-3H3,(H,31,32,34)
InChIKeyLFHOSJWJPSVZCV-UHFFFAOYSA-N
MW540.55 g/mol
LogP3.74
Rot. Bonds6

About 2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one

2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one (PubChem CID 134444914) has the molecular formula C26H27F3N8O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one.

Molecular Properties

Compound Name2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one
PubChem CID134444914
Molecular FormulaC26H27F3N8O2
Molecular Weight540.55 g/mol
Exact Mass540.22
IUPAC Name2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one
SMILESCNc1cccc(-n2c(=O)c(C(F)(F)F)nc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
InChIInChI=1S/C26H27F3N8O2/c1-30-16-5-4-6-18(13-16)37-23-19(33-22(24(37)38)26(27,28)29)15-31-25(34-23)32-17-7-8-20(21(14-17)39-3)36-11-9-35(2)10-12-36/h4-8,13-15,30H,9-12H2,1-3H3,(H,31,32,34)
InChIKeyLFHOSJWJPSVZCV-UHFFFAOYSA-N
XLogP3.74
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465913
9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11421633
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522
4-[4-[4-[[8-(4-aminophenyl)-7-oxopteridin-2-yl]amino]-2-methoxyphenyl]piperazin-1-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(4-piperazin-1-ylphenyl)pteridin-7-one
CID 145360592
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360582
tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate
CID 145331321
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555941
5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 158340530
6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 155161321

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one?
The IUPAC name of 2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one (CID 134444914) is 2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one.
What is the SMILES notation for 2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one?
The canonical SMILES for 2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one is CNc1cccc(-n2c(=O)c(C(F)(F)F)nc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1.
What is the InChIKey of 2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one?
The InChIKey is LFHOSJWJPSVZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O2/c1-30-16-5-4-6-18(13-16)37-23-19(33-22(24(37)38)26(27,28)29)15-31-25(34-23)32-17-7-8-20(21(14-17)39-3)36-11-9-35(2)10-12-36/h4-8,13-15,30H,9-12H2,1-3H3,(H,31,32,34).
What are the key properties of 2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one?
2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one has a molecular weight of 540.55 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[3-(methylamino)phenyl]-6-(trifluoromethyl)pteridin-7-one is sourced from PubChem (CID 134444914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).