N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide

C26H25ClFN7O2 — CID 130234163

IUPACN-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)Cc3ccc(C#N)cc3)n2)ccc1F
InChIInChI=1S/C26H25ClFN7O2/c1-3-24(37)35(2)22-14-19(9-10-21(22)28)33-26-32-16-20(27)25(34-26)31-12-4-11-30-23(36)13-17-5-7-18(15-29)8-6-17/h3,5-10,14,16H,1,4,11-13H2,2H3,(H,30,36)(H2,31,32,33,34)
InChIKeyKWUREIPOADBHMX-UHFFFAOYSA-N
MW521.98 g/mol
LogP4.19
Rot. Bonds11

About N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide

N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide (PubChem CID 130234163) has the molecular formula C26H25ClFN7O2 and a molecular weight of 521.98 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
PubChem CID130234163
Molecular FormulaC26H25ClFN7O2
Molecular Weight521.98 g/mol
Exact Mass521.17
IUPAC NameN-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)Cc3ccc(C#N)cc3)n2)ccc1F
InChIInChI=1S/C26H25ClFN7O2/c1-3-24(37)35(2)22-14-19(9-10-21(22)28)33-26-32-16-20(27)25(34-26)31-12-4-11-30-23(36)13-17-5-7-18(15-29)8-6-17/h3,5-10,14,16H,1,4,11-13H2,2H3,(H,30,36)(H2,31,32,33,34)
InChIKeyKWUREIPOADBHMX-UHFFFAOYSA-N
XLogP4.19
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
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-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-1-methylpiperidine-4-carboxamide
CID 118973617
N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide
CID 150996560
4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide
CID 130257624
N-[3-[[5-chloro-2-[4-fluoro-3-(2-methylprop-2-enoylamino)anilino]pyrimidin-4-yl]amino]propyl]-4-fluorobenzamide
CID 175492703
N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide
CID 140808776
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide
CID 158711655
1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one
CID 157131795
N-(3-bromo-4-fluorophenyl)-2-(4-cyanophenyl)acetamide
CID 115661346
2-(4-cyanophenyl)-N-(3-methoxypropyl)acetamide
CID 62404738

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide (CID 130234163) is N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)Cc3ccc(C#N)cc3)n2)ccc1F.
What is the InChIKey of N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide?
The InChIKey is KWUREIPOADBHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN7O2/c1-3-24(37)35(2)22-14-19(9-10-21(22)28)33-26-32-16-20(27)25(34-26)31-12-4-11-30-23(36)13-17-5-7-18(15-29)8-6-17/h3,5-10,14,16H,1,4,11-13H2,2H3,(H,30,36)(H2,31,32,33,34).
What are the key properties of N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide?
N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide has a molecular weight of 521.98 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 130234163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).