4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine

C22H24BrClFN5O2 — CID 142692092

IUPAC4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine
SMILESCOCCOc1cc2ncnc(Nc3ccc(Br)c(Cl)c3F)c2cc1NC[C@@H]1CCCN1
InChIInChI=1S/C22H24BrClFN5O2/c1-31-7-8-32-19-10-17-14(9-18(19)27-11-13-3-2-6-26-13)22(29-12-28-17)30-16-5-4-15(23)20(24)21(16)25/h4-5,9-10,12-13,26-27H,2-3,6-8,11H2,1H3,(H,28,29,30)/t13-/m0/s1
InChIKeyPNGARBHMURWZMF-ZDUSSCGKSA-N
MW524.82 g/mol
LogP5.12
Rot. Bonds9

About 4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine

4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine (PubChem CID 142692092) has the molecular formula C22H24BrClFN5O2 and a molecular weight of 524.82 g/mol. Its IUPAC name is 4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine
PubChem CID142692092
Molecular FormulaC22H24BrClFN5O2
Molecular Weight524.82 g/mol
Exact Mass523.08
IUPAC Name4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine
SMILESCOCCOc1cc2ncnc(Nc3ccc(Br)c(Cl)c3F)c2cc1NC[C@@H]1CCCN1
InChIInChI=1S/C22H24BrClFN5O2/c1-31-7-8-32-19-10-17-14(9-18(19)27-11-13-3-2-6-26-13)22(29-12-28-17)30-16-5-4-15(23)20(24)21(16)25/h4-5,9-10,12-13,26-27H,2-3,6-8,11H2,1H3,(H,28,29,30)/t13-/m0/s1
InChIKeyPNGARBHMURWZMF-ZDUSSCGKSA-N
XLogP5.12
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.82
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 69194881
N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide
CID 69100131
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303
(2S)-N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 66609341
7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 69100203
7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 70946739
tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91012570
7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 10393395
7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol
CID 70801324
7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838666
4-N-(3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 142692093
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 155267085

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine (CID 142692092) is 4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine is COCCOc1cc2ncnc(Nc3ccc(Br)c(Cl)c3F)c2cc1NC[C@@H]1CCCN1.
What is the InChIKey of 4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine?
The InChIKey is PNGARBHMURWZMF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24BrClFN5O2/c1-31-7-8-32-19-10-17-14(9-18(19)27-11-13-3-2-6-26-13)22(29-12-28-17)30-16-5-4-15(23)20(24)21(16)25/h4-5,9-10,12-13,26-27H,2-3,6-8,11H2,1H3,(H,28,29,30)/t13-/m0/s1.
What are the key properties of 4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine?
4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine has a molecular weight of 524.82 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine is sourced from PubChem (CID 142692092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).