4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide

C25H23FIN7O2 — CID 130257624

IUPAC4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(CI)c(NCCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F
InChIInChI=1S/C25H23FIN7O2/c1-2-22(35)33-21-12-19(8-9-20(21)26)32-25-31-15-18(13-27)23(34-25)29-10-3-11-30-24(36)17-6-4-16(14-28)5-7-17/h2,4-9,12,15H,1,3,10-11,13H2,(H,30,36)(H,33,35)(H2,29,31,32,34)
InChIKeyDADAGWQNVVLBNI-UHFFFAOYSA-N
MW599.41 g/mol
LogP4.52
Rot. Bonds11

About 4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide

4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide (PubChem CID 130257624) has the molecular formula C25H23FIN7O2 and a molecular weight of 599.41 g/mol. Its IUPAC name is 4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide
PubChem CID130257624
Molecular FormulaC25H23FIN7O2
Molecular Weight599.41 g/mol
Exact Mass599.09
IUPAC Name4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(CI)c(NCCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F
InChIInChI=1S/C25H23FIN7O2/c1-2-22(35)33-21-12-19(8-9-20(21)26)32-25-31-15-18(13-27)23(34-25)29-10-3-11-30-24(36)17-6-4-16(14-28)5-7-17/h2,4-9,12,15H,1,3,10-11,13H2,(H,30,36)(H,33,35)(H2,29,31,32,34)
InChIKeyDADAGWQNVVLBNI-UHFFFAOYSA-N
XLogP4.52
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.41
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide
CID 175492703
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-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide
CID 130234172
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111
N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide
CID 172749289
2-(4-cyanoanilino)-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268383
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-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174786
2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide
CID 158711655

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide?
The IUPAC name of 4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide (CID 130257624) is 4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide.
What is the SMILES notation for 4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide?
The canonical SMILES for 4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide is C=CC(=O)Nc1cc(Nc2ncc(CI)c(NCCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F.
What is the InChIKey of 4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide?
The InChIKey is DADAGWQNVVLBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FIN7O2/c1-2-22(35)33-21-12-19(8-9-20(21)26)32-25-31-15-18(13-27)23(34-25)29-10-3-11-30-24(36)17-6-4-16(14-28)5-7-17/h2,4-9,12,15H,1,3,10-11,13H2,(H,30,36)(H,33,35)(H2,29,31,32,34).
What are the key properties of 4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide?
4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide has a molecular weight of 599.41 g/mol, XLogP of 4.52, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide is sourced from PubChem (CID 130257624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).