6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

C32H37N5O3 — CID 85136523

IUPAC6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(C(C)=NOCc4ccccc4)cc3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C32H37N5O3/c1-24(36-40-22-25-10-5-3-6-11-25)26-12-14-27(15-13-26)35-32-28-20-30(38-2)31(21-29(28)33-23-34-32)39-19-9-18-37-16-7-4-8-17-37/h3,5-6,10-15,20-21,23H,4,7-9,16-19,22H2,1-2H3,(H,33,34,35)
InChIKeyCMJWLXIXHIWGNP-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.58
Rot. Bonds12

About 6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 85136523) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID85136523
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(C(C)=NOCc4ccccc4)cc3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C32H37N5O3/c1-24(36-40-22-25-10-5-3-6-11-25)26-12-14-27(15-13-26)35-32-28-20-30(38-2)31(21-29(28)33-23-34-32)39-19-9-18-37-16-7-4-8-17-37/h3,5-6,10-15,20-21,23H,4,7-9,16-19,22H2,1-2H3,(H,33,34,35)
InChIKeyCMJWLXIXHIWGNP-UHFFFAOYSA-N
XLogP6.58
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid
CID 85149631
(2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 10078220
N-[4-[(E)-N-[(2-chloro-4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 10460817
7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-3-ium-4-amine
CID 142929571
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 129263058
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225635
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
N-(1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 10296738
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 141309114
2-[4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenoxy]benzonitrile
CID 175809881

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of 6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (CID 85136523) is 6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3ccc(C(C)=NOCc4ccccc4)cc3)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is CMJWLXIXHIWGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-24(36-40-22-25-10-5-3-6-11-25)26-12-14-27(15-13-26)35-32-28-20-30(38-2)31(21-29(28)33-23-34-32)39-19-9-18-37-16-7-4-8-17-37/h3,5-6,10-15,20-21,23H,4,7-9,16-19,22H2,1-2H3,(H,33,34,35).
What are the key properties of 6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 539.68 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 85136523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).