1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one

C28H36N4O4 — CID 11397750

IUPAC1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2cc1OC
InChIInChI=1S/C28H36N4O4/c1-18-13-19(31-27-21-14-24(34-5)25(35-6)15-22(21)29-17-30-27)7-8-23(18)36-20-9-11-32(12-10-20)26(33)16-28(2,3)4/h7-8,13-15,17,20H,9-12,16H2,1-6H3,(H,29,30,31)
InChIKeyOMZZFURLONVTAA-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.51
Rot. Bonds7

About 1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 11397750) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID11397750
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2cc1OC
InChIInChI=1S/C28H36N4O4/c1-18-13-19(31-27-21-14-24(34-5)25(35-6)15-22(21)29-17-30-27)7-8-23(18)36-20-9-11-32(12-10-20)26(33)16-28(2,3)4/h7-8,13-15,17,20H,9-12,16H2,1-6H3,(H,29,30,31)
InChIKeyOMZZFURLONVTAA-UHFFFAOYSA-N
XLogP5.51
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 11397750) is 1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one is COc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2cc1OC.
What is the InChIKey of 1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is OMZZFURLONVTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-18-13-19(31-27-21-14-24(34-5)25(35-6)15-22(21)29-17-30-27)7-8-23(18)36-20-9-11-32(12-10-20)26(33)16-28(2,3)4/h7-8,13-15,17,20H,9-12,16H2,1-6H3,(H,29,30,31).
What are the key properties of 1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 492.62 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 11397750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).