4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol

C26H33ClN4O4 — CID 142852291

IUPAC4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol
SMILESCOc1cc2c(Nc3ccc(Cl)c(C)c3)ncnc2cc1OCC1CN(CCCCO)CCCO1
InChIInChI=1S/C26H33ClN4O4/c1-18-12-19(6-7-22(18)27)30-26-21-13-24(33-2)25(14-23(21)28-17-29-26)35-16-20-15-31(8-3-4-10-32)9-5-11-34-20/h6-7,12-14,17,20,32H,3-5,8-11,15-16H2,1-2H3,(H,28,29,30)
InChIKeyDIYHQJXUMQQMRG-UHFFFAOYSA-N
MW501.03 g/mol
LogP4.59
Rot. Bonds10

About 4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol

4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol (PubChem CID 142852291) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is 4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol.

Molecular Properties

Compound Name4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol
PubChem CID142852291
Molecular FormulaC26H33ClN4O4
Molecular Weight501.03 g/mol
Exact Mass500.22
IUPAC Name4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol
SMILESCOc1cc2c(Nc3ccc(Cl)c(C)c3)ncnc2cc1OCC1CN(CCCCO)CCCO1
InChIInChI=1S/C26H33ClN4O4/c1-18-12-19(6-7-22(18)27)30-26-21-13-24(33-2)25(14-23(21)28-17-29-26)35-16-20-15-31(8-3-4-10-32)9-5-11-34-20/h6-7,12-14,17,20,32H,3-5,8-11,15-16H2,1-2H3,(H,28,29,30)
InChIKeyDIYHQJXUMQQMRG-UHFFFAOYSA-N
XLogP4.59
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-(5-aminopentyl)morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 142852402
7-[[(3R,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-chloro-3-methylphenyl)-6-methoxyquinazolin-4-amine;fluoromethane
CID 142852302
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine
CID 72545632
7-[[(8aR)-1,3,5,6,8,8a-hexahydro-[1,3]thiazolo[4,3-c][1,4]oxazin-6-yl]methoxy]-N-(4-chloro-3-methylphenyl)-6-methoxyquinazolin-4-amine
CID 58013770
7-[[4-[diazo(ethylamino)methyl]morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 163576178
4-(3,4-dichloroanilino)-7-[(4-ethylmorpholin-2-yl)methoxy]quinazolin-6-ol
CID 66838580
N-(4-chloro-3-methylphenyl)-6-(2-methoxyethoxy)-7-(morpholin-2-ylmethoxy)quinazolin-4-amine
CID 70989079
tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate
CID 142675028
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 129263058
7-[(4-butylsulfonylmorpholin-4-ium-2-yl)methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 142852602

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol?
The IUPAC name of 4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol (CID 142852291) is 4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol.
What is the SMILES notation for 4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol?
The canonical SMILES for 4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol is COc1cc2c(Nc3ccc(Cl)c(C)c3)ncnc2cc1OCC1CN(CCCCO)CCCO1.
What is the InChIKey of 4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol?
The InChIKey is DIYHQJXUMQQMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c1-18-12-19(6-7-22(18)27)30-26-21-13-24(33-2)25(14-23(21)28-17-29-26)35-16-20-15-31(8-3-4-10-32)9-5-11-34-20/h6-7,12-14,17,20,32H,3-5,8-11,15-16H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol?
4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol has a molecular weight of 501.03 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol is sourced from PubChem (CID 142852291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).