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

C27H34N4O3 — CID 11305772

IUPAC1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2c1
InChIInChI=1S/C27H34N4O3/c1-18-14-19(30-26-22-15-21(33-5)7-8-23(22)28-17-29-26)6-9-24(18)34-20-10-12-31(13-11-20)25(32)16-27(2,3)4/h6-9,14-15,17,20H,10-13,16H2,1-5H3,(H,28,29,30)
InChIKeyVHVSXASVBMWAMX-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.50
Rot. Bonds6

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

1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 11305772) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID11305772
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2c1
InChIInChI=1S/C27H34N4O3/c1-18-14-19(30-26-22-15-21(33-5)7-8-23(22)28-17-29-26)6-9-24(18)34-20-10-12-31(13-11-20)25(32)16-27(2,3)4/h6-9,14-15,17,20H,10-13,16H2,1-5H3,(H,28,29,30)
InChIKeyVHVSXASVBMWAMX-UHFFFAOYSA-N
XLogP5.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 11305772) is 1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one is COc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2c1.
What is the InChIKey of 1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is VHVSXASVBMWAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-18-14-19(30-26-22-15-21(33-5)7-8-23(22)28-17-29-26)6-9-24(18)34-20-10-12-31(13-11-20)25(32)16-27(2,3)4/h6-9,14-15,17,20H,10-13,16H2,1-5H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 462.59 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 11305772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).