1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea

C21H24ClFN6O2 — CID 175042827

IUPAC1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea
SMILESCOc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)NNCCN(C)C
InChIInChI=1S/C21H24ClFN6O2/c1-29(2)9-8-25-28-21(30)27-19-11-14-17(6-7-24-18(14)12-20(19)31-3)26-13-4-5-16(23)15(22)10-13/h4-7,10-12,25H,8-9H2,1-3H3,(H,24,26)(H2,27,28,30)
InChIKeyMOTHIZHNYKMROP-UHFFFAOYSA-N
MW446.91 g/mol
LogP3.97
Rot. Bonds8

About 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea

1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea (PubChem CID 175042827) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea
PubChem CID175042827
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea
SMILESCOc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)NNCCN(C)C
InChIInChI=1S/C21H24ClFN6O2/c1-29(2)9-8-25-28-21(30)27-19-11-14-17(6-7-24-18(14)12-20(19)31-3)26-13-4-5-16(23)15(22)10-13/h4-7,10-12,25H,8-9H2,1-3H3,(H,24,26)(H2,27,28,30)
InChIKeyMOTHIZHNYKMROP-UHFFFAOYSA-N
XLogP3.97
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 141482444
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinolin-4-amine
CID 24999709
1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea
CID 141482445
4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine
CID 141004590
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(diethylamino)-2-fluorobut-2-enamide
CID 140723094
(E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 18176115
(4-chloro-7-methoxyquinolin-6-yl)carbamic acid
CID 22936428
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide
CID 144516017

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea (CID 175042827) is 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea is COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)NNCCN(C)C.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea?
The InChIKey is MOTHIZHNYKMROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/c1-29(2)9-8-25-28-21(30)27-19-11-14-17(6-7-24-18(14)12-20(19)31-3)26-13-4-5-16(23)15(22)10-13/h4-7,10-12,25H,8-9H2,1-3H3,(H,24,26)(H2,27,28,30).
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea?
1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea has a molecular weight of 446.91 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea is sourced from PubChem (CID 175042827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).