N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide

C27H20ClFN4O2 — CID 11656050

IUPACN-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIInChI=1S/C27H20ClFN4O2/c1-18(34)32-23-7-3-4-19(13-23)8-9-21-15-30-17-31-27(21)33-24-10-11-26(25(28)14-24)35-16-20-5-2-6-22(29)12-20/h2-7,10-15,17H,16H2,1H3,(H,32,34)(H,30,31,33)
InChIKeyKHQLMFFPQINCMZ-UHFFFAOYSA-N
MW486.93 g/mol
LogP5.95
Rot. Bonds6

About N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide

N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide (PubChem CID 11656050) has the molecular formula C27H20ClFN4O2 and a molecular weight of 486.93 g/mol. Its IUPAC name is N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide
PubChem CID11656050
Molecular FormulaC27H20ClFN4O2
Molecular Weight486.93 g/mol
Exact Mass486.13
IUPAC NameN-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIInChI=1S/C27H20ClFN4O2/c1-18(34)32-23-7-3-4-19(13-23)8-9-21-15-30-17-31-27(21)33-24-10-11-26(25(28)14-24)35-16-20-5-2-6-22(29)12-20/h2-7,10-15,17H,16H2,1H3,(H,32,34)(H,30,31,33)
InChIKeyKHQLMFFPQINCMZ-UHFFFAOYSA-N
XLogP5.95
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide?
The IUPAC name of N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide (CID 11656050) is N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide is CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1.
What is the InChIKey of N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide?
The InChIKey is KHQLMFFPQINCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O2/c1-18(34)32-23-7-3-4-19(13-23)8-9-21-15-30-17-31-27(21)33-24-10-11-26(25(28)14-24)35-16-20-5-2-6-22(29)12-20/h2-7,10-15,17H,16H2,1H3,(H,32,34)(H,30,31,33).
What are the key properties of N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide?
N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide has a molecular weight of 486.93 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]acetamide is sourced from PubChem (CID 11656050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).