2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

C29H28ClF3N4O3 — CID 175385358

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(N)nc(-c3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C29H28ClF3N4O3/c1-37-11-9-17(10-12-37)16-39-26-15-24-21(14-25(26)38-2)27(34)36-28(35-24)18-3-5-19(6-4-18)40-20-7-8-23(30)22(13-20)29(31,32)33/h3-8,13-15,17H,9-12,16H2,1-2H3,(H2,34,35,36)
InChIKeyOAUFHZHNDDOGNH-UHFFFAOYSA-N
MW573.02 g/mol
LogP7.07
Rot. Bonds7

About 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (PubChem CID 175385358) has the molecular formula C29H28ClF3N4O3 and a molecular weight of 573.02 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
PubChem CID175385358
Molecular FormulaC29H28ClF3N4O3
Molecular Weight573.02 g/mol
Exact Mass572.18
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(N)nc(-c3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C29H28ClF3N4O3/c1-37-11-9-17(10-12-37)16-39-26-15-24-21(14-25(26)38-2)27(34)36-28(35-24)18-3-5-19(6-4-18)40-20-7-8-23(30)22(13-20)29(31,32)33/h3-8,13-15,17H,9-12,16H2,1-2H3,(H2,34,35,36)
InChIKeyOAUFHZHNDDOGNH-UHFFFAOYSA-N
XLogP7.07
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (CID 175385358) is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is COc1cc2c(N)nc(-c3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The InChIKey is OAUFHZHNDDOGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O3/c1-37-11-9-17(10-12-37)16-39-26-15-24-21(14-25(26)38-2)27(34)36-28(35-24)18-3-5-19(6-4-18)40-20-7-8-23(30)22(13-20)29(31,32)33/h3-8,13-15,17H,9-12,16H2,1-2H3,(H2,34,35,36).
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine has a molecular weight of 573.02 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is sourced from PubChem (CID 175385358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).