N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide

C20H18FN5O — CID 89070272

IUPACN-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide
SMILESC#Cc1cc(F)c2nc(Nc3cc(CNC)cc(NC(C)=O)c3)ncc2c1
InChIInChI=1S/C20H18FN5O/c1-4-13-5-15-11-23-20(26-19(15)18(21)8-13)25-17-7-14(10-22-3)6-16(9-17)24-12(2)27/h1,5-9,11,22H,10H2,2-3H3,(H,24,27)(H,23,25,26)
InChIKeyMSMGFGGUFFXSCP-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.17
Rot. Bonds5

About N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide

N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide (PubChem CID 89070272) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide
PubChem CID89070272
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC NameN-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide
SMILESC#Cc1cc(F)c2nc(Nc3cc(CNC)cc(NC(C)=O)c3)ncc2c1
InChIInChI=1S/C20H18FN5O/c1-4-13-5-15-11-23-20(26-19(15)18(21)8-13)25-17-7-14(10-22-3)6-16(9-17)24-12(2)27/h1,5-9,11,22H,10H2,2-3H3,(H,24,27)(H,23,25,26)
InChIKeyMSMGFGGUFFXSCP-UHFFFAOYSA-N
XLogP3.17
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.17
H-Bond Donors ≤ 53
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-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide?
The IUPAC name of N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide (CID 89070272) is N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide?
The canonical SMILES for N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide is C#Cc1cc(F)c2nc(Nc3cc(CNC)cc(NC(C)=O)c3)ncc2c1.
What is the InChIKey of N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide?
The InChIKey is MSMGFGGUFFXSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-4-13-5-15-11-23-20(26-19(15)18(21)8-13)25-17-7-14(10-22-3)6-16(9-17)24-12(2)27/h1,5-9,11,22H,10H2,2-3H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide?
N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide has a molecular weight of 363.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-ethynyl-8-fluoroquinazolin-2-yl)amino]-5-(methylaminomethyl)phenyl]acetamide is sourced from PubChem (CID 89070272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).