7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine

C29H28N4O3 — CID 70034685

IUPAC7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccccc4)c(OC)c3)c2cc1C#CC1CCCNC1
InChIInChI=1S/C29H28N4O3/c1-34-27-17-25-24(15-21(27)11-10-20-7-6-14-30-18-20)29(32-19-31-25)33-22-12-13-26(28(16-22)35-2)36-23-8-4-3-5-9-23/h3-5,8-9,12-13,15-17,19-20,30H,6-7,14,18H2,1-2H3,(H,31,32,33)
InChIKeyDMINCDPBPFWDRS-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.53
Rot. Bonds6

About 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine

7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine (PubChem CID 70034685) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine.

Molecular Properties

Compound Name7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
PubChem CID70034685
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccccc4)c(OC)c3)c2cc1C#CC1CCCNC1
InChIInChI=1S/C29H28N4O3/c1-34-27-17-25-24(15-21(27)11-10-20-7-6-14-30-18-20)29(32-19-31-25)33-22-12-13-26(28(16-22)35-2)36-23-8-4-3-5-9-23/h3-5,8-9,12-13,15-17,19-20,30H,6-7,14,18H2,1-2H3,(H,31,32,33)
InChIKeyDMINCDPBPFWDRS-UHFFFAOYSA-N
XLogP5.53
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine
CID 22985695
N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
CID 22484149
6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
CID 139930661
N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine
CID 157353747
6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 54065044
N-(3-methyl-4-pyridin-3-yloxyphenyl)-6-(2-piperidin-4-ylethynyl)quinazolin-4-amine
CID 10160134
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
CID 18616768
6,7-dimethoxy-N-(4-phenoxy-1-benzothiophen-7-yl)quinazolin-4-amine
CID 122628532
6,7-dimethoxy-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 44523346
N-(4-chloro-3-methylphenyl)-6-methoxy-7-[(5-piperidin-3-yl-1,2,4-oxadiazol-3-yl)methoxy]quinazolin-4-amine
CID 70989067
[(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 44586019

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine?
The IUPAC name of 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine (CID 70034685) is 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine.
What is the SMILES notation for 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine?
The canonical SMILES for 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(Oc4ccccc4)c(OC)c3)c2cc1C#CC1CCCNC1.
What is the InChIKey of 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine?
The InChIKey is DMINCDPBPFWDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-34-27-17-25-24(15-21(27)11-10-20-7-6-14-30-18-20)29(32-19-31-25)33-22-12-13-26(28(16-22)35-2)36-23-8-4-3-5-9-23/h3-5,8-9,12-13,15-17,19-20,30H,6-7,14,18H2,1-2H3,(H,31,32,33).
What are the key properties of 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine?
7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine has a molecular weight of 480.57 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine is sourced from PubChem (CID 70034685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).