N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine

C27H28F2N4O3 — CID 167216065

IUPACN-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine
SMILESCCCC(CC)Oc1cc2c(Nc3cc(-c4ccc(F)nc4F)ccc3OC)ncnc2cc1OC
InChIInChI=1S/C27H28F2N4O3/c1-5-7-17(6-2)36-24-13-19-20(14-23(24)35-4)30-15-31-27(19)32-21-12-16(8-10-22(21)34-3)18-9-11-25(28)33-26(18)29/h8-15,17H,5-7H2,1-4H3,(H,30,31,32)
InChIKeyCRJWTRGTOYVEEL-UHFFFAOYSA-N
MW494.54 g/mol
LogP6.69
Rot. Bonds10

About N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine

N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine (PubChem CID 167216065) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine
PubChem CID167216065
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC NameN-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine
SMILESCCCC(CC)Oc1cc2c(Nc3cc(-c4ccc(F)nc4F)ccc3OC)ncnc2cc1OC
InChIInChI=1S/C27H28F2N4O3/c1-5-7-17(6-2)36-24-13-19-20(14-23(24)35-4)30-15-31-27(19)32-21-12-16(8-10-22(21)34-3)18-9-11-25(28)33-26(18)29/h8-15,17H,5-7H2,1-4H3,(H,30,31,32)
InChIKeyCRJWTRGTOYVEEL-UHFFFAOYSA-N
XLogP6.69
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-heptan-4-yloxy-7-methoxy-N-(2-methoxy-5-thiophen-2-ylphenyl)quinazolin-4-amine
CID 167215906
N-[5-[3-(azetidin-1-yl)phenyl]-2-methoxyphenyl]-7-methoxy-6-pentan-3-yloxyquinazolin-4-amine
CID 167215932
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-octan-4-yloxyquinazolin-4-amine
CID 143282534
2-N-(6,7-dimethoxyquinazolin-4-yl)-4-ethylsulfonyl-5-fluoro-1-N,1-N-dimethylbenzene-1,2-diamine;hydrochloride
CID 159721862
6,7-dimethoxy-N-naphthalen-1-ylquinazolin-4-amine;hydrochloride
CID 18770834
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[1-[methyl(propan-2-yl)amino]propan-2-yloxy]quinazolin-4-amine
CID 143021800
1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one
CID 143021806
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(3S)-3-methoxyhexane;methylcyclohexane
CID 143731431
6,7-dimethoxy-N-(2-propylphenyl)quinazolin-4-amine
CID 68916243
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
2-bromo-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol;hydrochloride
CID 118112015
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine?
The IUPAC name of N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine (CID 167216065) is N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine.
What is the SMILES notation for N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine?
The canonical SMILES for N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine is CCCC(CC)Oc1cc2c(Nc3cc(-c4ccc(F)nc4F)ccc3OC)ncnc2cc1OC.
What is the InChIKey of N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine?
The InChIKey is CRJWTRGTOYVEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-5-7-17(6-2)36-24-13-19-20(14-23(24)35-4)30-15-31-27(19)32-21-12-16(8-10-22(21)34-3)18-9-11-25(28)33-26(18)29/h8-15,17H,5-7H2,1-4H3,(H,30,31,32).
What are the key properties of N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine?
N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine has a molecular weight of 494.54 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-difluoro-3-pyridinyl)-2-methoxyphenyl]-6-hexan-3-yloxy-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 167216065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).