N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide

C24H23ClF2N6O2 — CID 175492703

IUPACN-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide
SMILESC=C(C)C(=O)Nc1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(F)cc3)n2)ccc1F
InChIInChI=1S/C24H23ClF2N6O2/c1-14(2)22(34)32-20-12-17(8-9-19(20)27)31-24-30-13-18(25)21(33-24)28-10-3-11-29-23(35)15-4-6-16(26)7-5-15/h4-9,12-13H,1,3,10-11H2,2H3,(H,29,35)(H,32,34)(H2,28,30,31,33)
InChIKeyJHCJLXSWTFGEKO-UHFFFAOYSA-N
MW500.94 g/mol
LogP4.90
Rot. Bonds10

About N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide

N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide (PubChem CID 175492703) has the molecular formula C24H23ClF2N6O2 and a molecular weight of 500.94 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide
PubChem CID175492703
Molecular FormulaC24H23ClF2N6O2
Molecular Weight500.94 g/mol
Exact Mass500.15
IUPAC NameN-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide
SMILESC=C(C)C(=O)Nc1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(F)cc3)n2)ccc1F
InChIInChI=1S/C24H23ClF2N6O2/c1-14(2)22(34)32-20-12-17(8-9-19(20)27)31-24-30-13-18(25)21(33-24)28-10-3-11-29-23(35)15-4-6-16(26)7-5-15/h4-9,12-13H,1,3,10-11H2,2H3,(H,29,35)(H,32,34)(H2,28,30,31,33)
InChIKeyJHCJLXSWTFGEKO-UHFFFAOYSA-N
XLogP4.90
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,4,6-trifluorobenzamide
CID 118973555
4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide
CID 130257624
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109248164
N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide
CID 163281014
N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
CID 130234163
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-1-methylpiperidine-4-carboxamide
CID 118973617
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 175168984
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
CID 71450663

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide (CID 175492703) is N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide is C=C(C)C(=O)Nc1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(F)cc3)n2)ccc1F.
What is the InChIKey of N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide?
The InChIKey is JHCJLXSWTFGEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6O2/c1-14(2)22(34)32-20-12-17(8-9-19(20)27)31-24-30-13-18(25)21(33-24)28-10-3-11-29-23(35)15-4-6-16(26)7-5-15/h4-9,12-13H,1,3,10-11H2,2H3,(H,29,35)(H,32,34)(H2,28,30,31,33).
What are the key properties of N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide?
N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide has a molecular weight of 500.94 g/mol, XLogP of 4.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide is sourced from PubChem (CID 175492703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).