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

C22H25ClFN5O2 — CID 4913175

IUPACN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C22H25ClFN5O2/c1-28-5-7-29(8-6-28)9-10-31-21-13-19-16(12-20(21)30-2)22(26-14-25-19)27-18-4-3-15(23)11-17(18)24/h3-4,11-14H,5-10H2,1-2H3,(H,25,26,27)
InChIKeyGSFNVLNOUTVLFC-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.80
Rot. Bonds7

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

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine (PubChem CID 4913175) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
PubChem CID4913175
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C22H25ClFN5O2/c1-28-5-7-29(8-6-28)9-10-31-21-13-19-16(12-20(21)30-2)22(26-14-25-19)27-18-4-3-15(23)11-17(18)24/h3-4,11-14H,5-10H2,1-2H3,(H,25,26,27)
InChIKeyGSFNVLNOUTVLFC-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-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine (CID 4913175) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCN(C)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
The InChIKey is GSFNVLNOUTVLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-28-5-7-29(8-6-28)9-10-31-21-13-19-16(12-20(21)30-2)22(26-14-25-19)27-18-4-3-15(23)11-17(18)24/h3-4,11-14H,5-10H2,1-2H3,(H,25,26,27).
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[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-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 4913175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).