N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine

C21H22ClFN4O2 — CID 5329018

IUPACN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCCC1
InChIInChI=1S/C21H22ClFN4O2/c1-28-19-11-15-18(12-20(19)29-9-8-27-6-2-3-7-27)24-13-25-21(15)26-17-5-4-14(22)10-16(17)23/h4-5,10-13H,2-3,6-9H2,1H3,(H,24,25,26)
InChIKeyMRGFIKKMPYGMGF-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.65
Rot. Bonds7

About N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (PubChem CID 5329018) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
PubChem CID5329018
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCCC1
InChIInChI=1S/C21H22ClFN4O2/c1-28-19-11-15-18(12-20(19)29-9-8-27-6-2-3-7-27)24-13-25-21(15)26-17-5-4-14(22)10-16(17)23/h4-5,10-13H,2-3,6-9H2,1H3,(H,24,25,26)
InChIKeyMRGFIKKMPYGMGF-UHFFFAOYSA-N
XLogP4.65
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (CID 5329018) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCCC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The InChIKey is MRGFIKKMPYGMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-28-19-11-15-18(12-20(19)29-9-8-27-6-2-3-7-27)24-13-25-21(15)26-17-5-4-14(22)10-16(17)23/h4-5,10-13H,2-3,6-9H2,1H3,(H,24,25,26).
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine has a molecular weight of 416.88 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is sourced from PubChem (CID 5329018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).