4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride

C27H28ClFN4O — CID 158554832

IUPAC4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride
SMILESCOc1cccc2c(N3CC(C)c4ccccc4C3C)nc(N(F)c3ccccc3C)nc12.Cl
InChIInChI=1S/C27H27FN4O.ClH/c1-17-10-5-8-14-23(17)32(28)27-29-25-22(13-9-15-24(25)33-4)26(30-27)31-16-18(2)20-11-6-7-12-21(20)19(31)3;/h5-15,18-19H,16H2,1-4H3;1H
InChIKeyBRCHBYJXABEPIZ-UHFFFAOYSA-N
MW479.00 g/mol
LogP7.08
Rot. Bonds4

About 4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride

4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride (PubChem CID 158554832) has the molecular formula C27H28ClFN4O and a molecular weight of 479.00 g/mol. Its IUPAC name is 4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride
PubChem CID158554832
Molecular FormulaC27H28ClFN4O
Molecular Weight479.00 g/mol
Exact Mass478.19
IUPAC Name4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride
SMILESCOc1cccc2c(N3CC(C)c4ccccc4C3C)nc(N(F)c3ccccc3C)nc12.Cl
InChIInChI=1S/C27H27FN4O.ClH/c1-17-10-5-8-14-23(17)32(28)27-29-25-22(13-9-15-24(25)33-4)26(30-27)31-16-18(2)20-11-6-7-12-21(20)19(31)3;/h5-15,18-19H,16H2,1-4H3;1H
InChIKeyBRCHBYJXABEPIZ-UHFFFAOYSA-N
XLogP7.08
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-(1-(8-Methoxyquinazolin-4-yl)piperidin-4-yl)ethyl)phosphonic acid
CID 138468815
2,4-Dicyclohexyl-6-methoxyquinazoline
CID 23640941
2-chloro-4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinazoline
CID 71542890
N-(4-fluoro-2-methylphenyl)-8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-amine
CID 21476448
N4-benzyl-N2-(2-methoxyphenyl)quinazoline-2,4-diamine
CID 1415819
2-[4-(2-Methoxyphenyl)piperazin-1-yl]quinoline
CID 5199379
8-(3-Dimethylaminopropoxy)-2-[(2-methylphenyl)amino]-4-(N-methylphenylamino)quinazoline
CID 10003444
8-Methoxy-N*2*-methyl-N*2*-phenyl-N*4*-o-tolyl-quinazoline-2,4-diamine
CID 10022071
2-N-(4-methoxy-2-methylphenyl)-4-N-methyl-4-N-phenylquinazoline-2,4-diamine
CID 10044675
4-(N-Methylphenylamino)-2-(2-methylphenylamino)-8-methoxyquinazoline
CID 10067754
N*2*-(4-Fluoro-2-methyl-phenyl)-8-methoxy-N*4*-methyl-N*4*-phenyl-quinazoline-2,4-diamine
CID 10068853
8-(3-Dimethylamino-propoxy)-N*2*-(4-fluoro-2-methyl-phenyl)-N*4*-methyl-N*4*-phenyl-quinazoline-2,4-diamine
CID 10072913

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride?
The IUPAC name of 4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride (CID 158554832) is 4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride.
What is the SMILES notation for 4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride?
The canonical SMILES for 4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride is COc1cccc2c(N3CC(C)c4ccccc4C3C)nc(N(F)c3ccccc3C)nc12.Cl.
What is the InChIKey of 4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride?
The InChIKey is BRCHBYJXABEPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O.ClH/c1-17-10-5-8-14-23(17)32(28)27-29-25-22(13-9-15-24(25)33-4)26(30-27)31-16-18(2)20-11-6-7-12-21(20)19(31)3;/h5-15,18-19H,16H2,1-4H3;1H.
What are the key properties of 4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride?
4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride has a molecular weight of 479.00 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-fluoro-8-methoxy-N-(2-methylphenyl)quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 158554832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).