N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide

C28H29ClFN7O2 — CID 130234172

IUPACN-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide
SMILESC=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(CCC(N)CCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F
InChIInChI=1S/C28H29ClFN7O2/c1-3-26(38)37(2)25-15-21(11-12-23(25)30)35-28-34-17-22(29)24(36-28)13-10-20(32)5-4-14-33-27(39)19-8-6-18(16-31)7-9-19/h3,6-9,11-12,15,17,20H,1,4-5,10,13-14,32H2,2H3,(H,33,39)(H,34,35,36)
InChIKeyHXOKXIMWLPYDCW-UHFFFAOYSA-N
MW550.04 g/mol
LogP4.50
Rot. Bonds12

About N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide

N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide (PubChem CID 130234172) has the molecular formula C28H29ClFN7O2 and a molecular weight of 550.04 g/mol. Its IUPAC name is N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide
PubChem CID130234172
Molecular FormulaC28H29ClFN7O2
Molecular Weight550.04 g/mol
Exact Mass549.21
IUPAC NameN-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide
SMILESC=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(CCC(N)CCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F
InChIInChI=1S/C28H29ClFN7O2/c1-3-26(38)37(2)25-15-21(11-12-23(25)30)35-28-34-17-22(29)24(36-28)13-10-20(32)5-4-14-33-27(39)19-8-6-18(16-31)7-9-19/h3,6-9,11-12,15,17,20H,1,4-5,10,13-14,32H2,2H3,(H,33,39)(H,34,35,36)
InChIKeyHXOKXIMWLPYDCW-UHFFFAOYSA-N
XLogP4.50
TPSA137.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.04
LogP ≤ 54.50
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-[5-[[5-chloro-4-[3-[[2-(4-cyanophenyl)acetyl]amino]propylamino]pyrimidin-2-yl]amino]-2-fluorophenyl]-N-methylprop-2-enamide
CID 130234163
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-[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-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109248164
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
2-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-5-carboxamide
CID 109252849
4-[[4-(4-chloro-3-methylanilino)-5-methylpyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 175168984
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
2-(3,4-difluoroanilino)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253477

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide?
The IUPAC name of N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide (CID 130234172) is N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide.
What is the SMILES notation for N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide?
The canonical SMILES for N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide is C=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(CCC(N)CCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F.
What is the InChIKey of N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide?
The InChIKey is HXOKXIMWLPYDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O2/c1-3-26(38)37(2)25-15-21(11-12-23(25)30)35-28-34-17-22(29)24(36-28)13-10-20(32)5-4-14-33-27(39)19-8-6-18(16-31)7-9-19/h3,6-9,11-12,15,17,20H,1,4-5,10,13-14,32H2,2H3,(H,33,39)(H,34,35,36).
What are the key properties of N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide?
N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide has a molecular weight of 550.04 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]hexyl]-4-cyanobenzamide is sourced from PubChem (CID 130234172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).