N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide

C24H21FN6O2 — CID 59325630

IUPACN-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
SMILESC#Cc1cc(F)c2nc(Nc3cc(OCCNC(C)=O)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C24H21FN6O2/c1-4-16-7-18-12-27-24(30-23(18)22(25)8-16)29-20-9-17(19-13-28-31(3)14-19)10-21(11-20)33-6-5-26-15(2)32/h1,7-14H,5-6H2,2-3H3,(H,26,32)(H,27,29,30)
InChIKeyDPUBXFKFOVIYJH-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.41
Rot. Bonds7

About N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide

N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide (PubChem CID 59325630) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
PubChem CID59325630
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC NameN-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
SMILESC#Cc1cc(F)c2nc(Nc3cc(OCCNC(C)=O)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C24H21FN6O2/c1-4-16-7-18-12-27-24(30-23(18)22(25)8-16)29-20-9-17(19-13-28-31(3)14-19)10-21(11-20)33-6-5-26-15(2)32/h1,7-14H,5-6H2,2-3H3,(H,26,32)(H,27,29,30)
InChIKeyDPUBXFKFOVIYJH-UHFFFAOYSA-N
XLogP3.41
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
The IUPAC name of N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide (CID 59325630) is N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide is C#Cc1cc(F)c2nc(Nc3cc(OCCNC(C)=O)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
The InChIKey is DPUBXFKFOVIYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-4-16-7-18-12-27-24(30-23(18)22(25)8-16)29-20-9-17(19-13-28-31(3)14-19)10-21(11-20)33-6-5-26-15(2)32/h1,7-14H,5-6H2,2-3H3,(H,26,32)(H,27,29,30).
What are the key properties of N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide has a molecular weight of 444.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 59325630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).