N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine

C22H25ClFN5O2 — CID 19077508

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C22H25ClFN5O2/c1-28-5-7-29(8-6-28)9-10-31-21-12-16-19(13-20(21)30-2)25-14-26-22(16)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,5-10H2,1-2H3,(H,25,26,27)
InChIKeyUEWRHTSERXIBRC-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.80
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine (PubChem CID 19077508) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
PubChem CID19077508
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C22H25ClFN5O2/c1-28-5-7-29(8-6-28)9-10-31-21-12-16-19(13-20(21)30-2)25-14-26-22(16)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,5-10H2,1-2H3,(H,25,26,27)
InChIKeyUEWRHTSERXIBRC-UHFFFAOYSA-N
XLogP3.80
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine (CID 19077508) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
The InChIKey is UEWRHTSERXIBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-28-5-7-29(8-6-28)9-10-31-21-12-16-19(13-20(21)30-2)25-14-26-22(16)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,5-10H2,1-2H3,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine has a molecular weight of 445.93 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 19077508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).