N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride

C25H27Cl3N4O2 — CID 22140771

IUPACN-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c(Cl)cccc34)ncnc2c1.Cl.Cl
InChIInChI=1S/C25H25ClN4O2.2ClH/c1-30-11-9-16(10-12-30)32-23-14-17(31-2)13-22-24(23)25(28-15-27-22)29-21-8-4-5-18-19(21)6-3-7-20(18)26;;/h3-8,13-16H,9-12H2,1-2H3,(H,27,28,29);2*1H
InChIKeyBBKPBZVSXCFBDP-UHFFFAOYSA-N
MW521.88 g/mol
LogP6.51
Rot. Bonds5

About N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride

N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride (PubChem CID 22140771) has the molecular formula C25H27Cl3N4O2 and a molecular weight of 521.88 g/mol. Its IUPAC name is N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
PubChem CID22140771
Molecular FormulaC25H27Cl3N4O2
Molecular Weight521.88 g/mol
Exact Mass520.12
IUPAC NameN-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c(Cl)cccc34)ncnc2c1.Cl.Cl
InChIInChI=1S/C25H25ClN4O2.2ClH/c1-30-11-9-16(10-12-30)32-23-14-17(31-2)13-22-24(23)25(28-15-27-22)29-21-8-4-5-18-19(21)6-3-7-20(18)26;;/h3-8,13-16H,9-12H2,1-2H3,(H,27,28,29);2*1H
InChIKeyBBKPBZVSXCFBDP-UHFFFAOYSA-N
XLogP6.51
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.88
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-5-methoxyphenyl)-7-methoxy-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine
CID 10113430
N-(2-chloro-5-methoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10165834
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
CID 10229538
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10279981
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(propan-2-yloxy)quinazolin-4-amine
CID 10288960
N-(2-chloro-5-methoxyphenyl)-7-methoxy-5-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 11973907
N-(2-chloro-5-methoxyphenyl)-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine
CID 11973903
N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)quinazolin-4-amine
CID 11973905
N-(2-chloro-5-methoxyphenyl)-5-(cyclohexyloxy)-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
CID 11974016
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine dihydrochloride
CID 11974020
N-(2-chloro-5-methoxyphenyl)-5,7-dimethoxyquinazolin-4-amine
CID 11974219
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10152238

Frequently Asked Questions

What is the IUPAC name of N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride?
The IUPAC name of N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride (CID 22140771) is N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride.
What is the SMILES notation for N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride?
The canonical SMILES for N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride is COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c(Cl)cccc34)ncnc2c1.Cl.Cl.
What is the InChIKey of N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride?
The InChIKey is BBKPBZVSXCFBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2.2ClH/c1-30-11-9-16(10-12-30)32-23-14-17(31-2)13-22-24(23)25(28-15-27-22)29-21-8-4-5-18-19(21)6-3-7-20(18)26;;/h3-8,13-16H,9-12H2,1-2H3,(H,27,28,29);2*1H.
What are the key properties of N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride?
N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride has a molecular weight of 521.88 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride is sourced from PubChem (CID 22140771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).