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

C28H22ClFN4O2 — CID 11605761

IUPACN-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIInChI=1S/C28H22ClFN4O2/c1-19(35)32-15-21-5-2-4-20(12-21)8-9-23-16-31-18-33-28(23)34-25-10-11-27(26(29)14-25)36-17-22-6-3-7-24(30)13-22/h2-7,10-14,16,18H,15,17H2,1H3,(H,32,35)(H,31,33,34)
InChIKeyIWKYADYEFPLAEG-UHFFFAOYSA-N
MW500.96 g/mol
LogP5.63
Rot. Bonds7

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

N-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide (PubChem CID 11605761) has the molecular formula C28H22ClFN4O2 and a molecular weight of 500.96 g/mol. Its IUPAC name is N-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide
PubChem CID11605761
Molecular FormulaC28H22ClFN4O2
Molecular Weight500.96 g/mol
Exact Mass500.14
IUPAC NameN-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIInChI=1S/C28H22ClFN4O2/c1-19(35)32-15-21-5-2-4-20(12-21)8-9-23-16-31-18-33-28(23)34-25-10-11-27(26(29)14-25)36-17-22-6-3-7-24(30)13-22/h2-7,10-14,16,18H,15,17H2,1H3,(H,32,35)(H,31,33,34)
InChIKeyIWKYADYEFPLAEG-UHFFFAOYSA-N
XLogP5.63
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.96
LogP ≤ 55.63
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]methyl]acetamide?
The IUPAC name of N-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide (CID 11605761) is N-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(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]methyl]acetamide?
The InChIKey is IWKYADYEFPLAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O2/c1-19(35)32-15-21-5-2-4-20(12-21)8-9-23-16-31-18-33-28(23)34-25-10-11-27(26(29)14-25)36-17-22-6-3-7-24(30)13-22/h2-7,10-14,16,18H,15,17H2,1H3,(H,32,35)(H,31,33,34).
What are the key properties of N-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide?
N-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]acetamide has a molecular weight of 500.96 g/mol, XLogP of 5.63, 7 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]methyl]acetamide is sourced from PubChem (CID 11605761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).