2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

C28H36N4O3 — CID 175809802

IUPAC2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(N)nc(-c3ccc(OC4CCCCC4)cc3)nc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C28H36N4O3/c1-32-14-12-19(13-15-32)18-34-26-17-24-23(16-25(26)33-2)27(29)31-28(30-24)20-8-10-22(11-9-20)35-21-6-4-3-5-7-21/h8-11,16-17,19,21H,3-7,12-15,18H2,1-2H3,(H2,29,30,31)
InChIKeyMTLKQBCKDAKYKO-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.32
Rot. Bonds7

About 2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (PubChem CID 175809802) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
PubChem CID175809802
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(N)nc(-c3ccc(OC4CCCCC4)cc3)nc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C28H36N4O3/c1-32-14-12-19(13-15-32)18-34-26-17-24-23(16-25(26)33-2)27(29)31-28(30-24)20-8-10-22(11-9-20)35-21-6-4-3-5-7-21/h8-11,16-17,19,21H,3-7,12-15,18H2,1-2H3,(H2,29,30,31)
InChIKeyMTLKQBCKDAKYKO-UHFFFAOYSA-N
XLogP5.32
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The IUPAC name of 2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (CID 175809802) is 2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.
What is the SMILES notation for 2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The canonical SMILES for 2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is COc1cc2c(N)nc(-c3ccc(OC4CCCCC4)cc3)nc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The InChIKey is MTLKQBCKDAKYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-32-14-12-19(13-15-32)18-34-26-17-24-23(16-25(26)33-2)27(29)31-28(30-24)20-8-10-22(11-9-20)35-21-6-4-3-5-7-21/h8-11,16-17,19,21H,3-7,12-15,18H2,1-2H3,(H2,29,30,31).
What are the key properties of 2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine has a molecular weight of 476.62 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is sourced from PubChem (CID 175809802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).