4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide

C24H28ClFN6O — CID 59353251

IUPAC4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN(C)C)cc1
InChIInChI=1S/C24H28ClFN6O/c1-4-27-23(33)17-8-6-16(7-9-17)19-15-29-24(30-18-10-11-21(26)20(25)14-18)31-22(19)28-12-5-13-32(2)3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,27,33)(H2,28,29,30,31)
InChIKeyWPSZRFCDDXJOQY-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.79
Rot. Bonds10

About 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide

4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide (PubChem CID 59353251) has the molecular formula C24H28ClFN6O and a molecular weight of 470.98 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
PubChem CID59353251
Molecular FormulaC24H28ClFN6O
Molecular Weight470.98 g/mol
Exact Mass470.20
IUPAC Name4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN(C)C)cc1
InChIInChI=1S/C24H28ClFN6O/c1-4-27-23(33)17-8-6-16(7-9-17)19-15-29-24(30-18-10-11-21(26)20(25)14-18)31-22(19)28-12-5-13-32(2)3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,27,33)(H2,28,29,30,31)
InChIKeyWPSZRFCDDXJOQY-UHFFFAOYSA-N
XLogP4.79
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 59353681
N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide
CID 59354172
5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353716
2-(3,4-difluoroanilino)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253477
N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109248164
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354472
5-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 68646518
2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 90863021
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
N-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 109229991
N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide
CID 175492703
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide?
The IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide (CID 59353251) is 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide.
What is the SMILES notation for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide?
The canonical SMILES for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide is CCNC(=O)c1ccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN(C)C)cc1.
What is the InChIKey of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide?
The InChIKey is WPSZRFCDDXJOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O/c1-4-27-23(33)17-8-6-16(7-9-17)19-15-29-24(30-18-10-11-21(26)20(25)14-18)31-22(19)28-12-5-13-32(2)3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide?
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide has a molecular weight of 470.98 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide is sourced from PubChem (CID 59353251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).