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

C25H23ClFN7O2 — CID 118973614

IUPACN-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide
SMILESC=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F
InChIInChI=1S/C25H23ClFN7O2/c1-3-22(35)34(2)21-13-18(9-10-20(21)27)32-25-31-15-19(26)23(33-25)29-11-4-12-30-24(36)17-7-5-16(14-28)6-8-17/h3,5-10,13,15H,1,4,11-12H2,2H3,(H,30,36)(H2,29,31,32,33)
InChIKeyZHLODYGHLUYMDJ-UHFFFAOYSA-N
MW507.96 g/mol
LogP4.27
Rot. Bonds10

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

N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide (PubChem CID 118973614) has the molecular formula C25H23ClFN7O2 and a molecular weight of 507.96 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide
PubChem CID118973614
Molecular FormulaC25H23ClFN7O2
Molecular Weight507.96 g/mol
Exact Mass507.16
IUPAC NameN-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide
SMILESC=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F
InChIInChI=1S/C25H23ClFN7O2/c1-3-22(35)34(2)21-13-18(9-10-20(21)27)32-25-31-15-19(26)23(33-25)29-11-4-12-30-24(36)17-7-5-16(14-28)6-8-17/h3,5-10,13,15H,1,4,11-12H2,2H3,(H,30,36)(H2,29,31,32,33)
InChIKeyZHLODYGHLUYMDJ-UHFFFAOYSA-N
XLogP4.27
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.96
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide?
The IUPAC name of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide (CID 118973614) is N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide.
What is the SMILES notation for N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide?
The canonical SMILES for N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide is C=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F.
What is the InChIKey of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide?
The InChIKey is ZHLODYGHLUYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O2/c1-3-22(35)34(2)21-13-18(9-10-20(21)27)32-25-31-15-19(26)23(33-25)29-11-4-12-30-24(36)17-7-5-16(14-28)6-8-17/h3,5-10,13,15H,1,4,11-12H2,2H3,(H,30,36)(H2,29,31,32,33).
What are the key properties of N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide?
N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide has a molecular weight of 507.96 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-4-cyanobenzamide is sourced from PubChem (CID 118973614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).