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

C30H32N4O4 — CID 69051856

IUPAC1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone
SMILESCOc1cc2ncnc(Nc3ccc(Oc4cccc(C(=O)CN5CCCCC5)c4)c(C)c3)c2cc1OC
InChIInChI=1S/C30H32N4O4/c1-20-14-22(33-30-24-16-28(36-2)29(37-3)17-25(24)31-19-32-30)10-11-27(20)38-23-9-7-8-21(15-23)26(35)18-34-12-5-4-6-13-34/h7-11,14-17,19H,4-6,12-13,18H2,1-3H3,(H,31,32,33)
InChIKeyXVORWVKSXHOSOK-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.16
Rot. Bonds9

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

1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone (PubChem CID 69051856) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone
PubChem CID69051856
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone
SMILESCOc1cc2ncnc(Nc3ccc(Oc4cccc(C(=O)CN5CCCCC5)c4)c(C)c3)c2cc1OC
InChIInChI=1S/C30H32N4O4/c1-20-14-22(33-30-24-16-28(36-2)29(37-3)17-25(24)31-19-32-30)10-11-27(20)38-23-9-7-8-21(15-23)26(35)18-34-12-5-4-6-13-34/h7-11,14-17,19H,4-6,12-13,18H2,1-3H3,(H,31,32,33)
InChIKeyXVORWVKSXHOSOK-UHFFFAOYSA-N
XLogP6.16
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone with MolForge

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Related Compounds

4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
CID 69051988
cyclopentyl-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]methanone
CID 11306395
3-[4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenoxy]benzamide
CID 166515151
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate
CID 11318477
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704
tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
CID 11398170
3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
CID 66550689
1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 18616727
N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
CID 91605752
N-[3-(3-chlorophenoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine
CID 122628510

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone (CID 69051856) is 1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone is COc1cc2ncnc(Nc3ccc(Oc4cccc(C(=O)CN5CCCCC5)c4)c(C)c3)c2cc1OC.
What is the InChIKey of 1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone?
The InChIKey is XVORWVKSXHOSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-20-14-22(33-30-24-16-28(36-2)29(37-3)17-25(24)31-19-32-30)10-11-27(20)38-23-9-7-8-21(15-23)26(35)18-34-12-5-4-6-13-34/h7-11,14-17,19H,4-6,12-13,18H2,1-3H3,(H,31,32,33).
What are the key properties of 1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone?
1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone has a molecular weight of 512.61 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 69051856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).