N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine

C21H22ClFN4O2 — CID 68675397

IUPACN-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
SMILESCCOc1cc(OC[C@H]2CCCN2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C21H22ClFN4O2/c1-2-28-15-9-18-20(19(10-15)29-11-14-4-3-7-24-14)21(26-12-25-18)27-13-5-6-17(23)16(22)8-13/h5-6,8-10,12,14,24H,2-4,7,11H2,1H3,(H,25,26,27)/t14-/m1/s1
InChIKeyDCBLPTDHDVVOLG-CQSZACIVSA-N
MW416.88 g/mol
LogP4.70
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine (PubChem CID 68675397) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
PubChem CID68675397
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
SMILESCCOc1cc(OC[C@H]2CCCN2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C21H22ClFN4O2/c1-2-28-15-9-18-20(19(10-15)29-11-14-4-3-7-24-14)21(26-12-25-18)27-13-5-6-17(23)16(22)8-13/h5-6,8-10,12,14,24H,2-4,7,11H2,1H3,(H,25,26,27)/t14-/m1/s1
InChIKeyDCBLPTDHDVVOLG-CQSZACIVSA-N
XLogP4.70
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine
CID 68968717
N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 16654974
1-[(2R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11431121
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 69026757
1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone
CID 142960219
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885046
(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 68675670
(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 68675631
1-[(2S,4R)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-2-hydroxyethanone
CID 58710728
2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
CID 68891336
N-(3-chloro-4-fluorophenyl)-7-[2-[2-methoxyethyl(methyl)amino]ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 68885905
N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
CID 10186116

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine (CID 68675397) is N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine is CCOc1cc(OC[C@H]2CCCN2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine?
The InChIKey is DCBLPTDHDVVOLG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-2-28-15-9-18-20(19(10-15)29-11-14-4-3-7-24-14)21(26-12-25-18)27-13-5-6-17(23)16(22)8-13/h5-6,8-10,12,14,24H,2-4,7,11H2,1H3,(H,25,26,27)/t14-/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine has a molecular weight of 416.88 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-ethoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 68675397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).