6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

C25H25F3N4O2 — CID 157251184

IUPAC6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESC=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)CC1
InChIInChI=1S/C25H25F3N4O2/c1-4-16(2)32-11-9-19(10-12-32)34-23-13-20-21(14-22(23)33-3)29-15-30-24(20)31-18-7-5-17(6-8-18)25(26,27)28/h4-8,13-15,19H,1-2,9-12H2,3H3,(H,29,30,31)
InChIKeyOWNVUYBTGBROPK-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.94
Rot. Bonds7

About 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine

6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 157251184) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID157251184
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESC=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)CC1
InChIInChI=1S/C25H25F3N4O2/c1-4-16(2)32-11-9-19(10-12-32)34-23-13-20-21(14-22(23)33-3)29-15-30-24(20)31-18-7-5-17(6-8-18)25(26,27)28/h4-8,13-15,19H,1-2,9-12H2,3H3,(H,29,30,31)
InChIKeyOWNVUYBTGBROPK-UHFFFAOYSA-N
XLogP5.94
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 158022190
6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(2,4-dichlorophenyl)-7-methoxyquinazolin-4-amine
CID 157290356
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91576976
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155636874
(Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one
CID 155243038
1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487866
1-[4-[4-(4-fluoro-3-methoxyanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-2-hydroxypropan-1-one
CID 143016050
1-[4-[4-(4-chloro-2-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404847

Frequently Asked Questions

What is the IUPAC name of 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 157251184) is 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)CC1.
What is the InChIKey of 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is OWNVUYBTGBROPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-4-16(2)32-11-9-19(10-12-32)34-23-13-20-21(14-22(23)33-3)29-15-30-24(20)31-18-7-5-17(6-8-18)25(26,27)28/h4-8,13-15,19H,1-2,9-12H2,3H3,(H,29,30,31).
What are the key properties of 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine?
6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 470.50 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 157251184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).