N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide

C23H22FN5O2 — CID 59452141

IUPACN-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
SMILESC#Cc1ccc2nc(Nc3cc(CN4CCOCC4)cc(NC(C)=O)c3)ncc2c1F
InChIInChI=1S/C23H22FN5O2/c1-3-17-4-5-21-20(22(17)24)13-25-23(28-21)27-19-11-16(10-18(12-19)26-15(2)30)14-29-6-8-31-9-7-29/h1,4-5,10-13H,6-9,14H2,2H3,(H,26,30)(H,25,27,28)
InChIKeyKMJVCWDLOHNLTG-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.28
Rot. Bonds5

About N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide

N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide (PubChem CID 59452141) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
PubChem CID59452141
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide
SMILESC#Cc1ccc2nc(Nc3cc(CN4CCOCC4)cc(NC(C)=O)c3)ncc2c1F
InChIInChI=1S/C23H22FN5O2/c1-3-17-4-5-21-20(22(17)24)13-25-23(28-21)27-19-11-16(10-18(12-19)26-15(2)30)14-29-6-8-31-9-7-29/h1,4-5,10-13H,6-9,14H2,2H3,(H,26,30)(H,25,27,28)
InChIKeyKMJVCWDLOHNLTG-UHFFFAOYSA-N
XLogP3.28
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
The IUPAC name of N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide (CID 59452141) is N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
The canonical SMILES for N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide is C#Cc1ccc2nc(Nc3cc(CN4CCOCC4)cc(NC(C)=O)c3)ncc2c1F.
What is the InChIKey of N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
The InChIKey is KMJVCWDLOHNLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-3-17-4-5-21-20(22(17)24)13-25-23(28-21)27-19-11-16(10-18(12-19)26-15(2)30)14-29-6-8-31-9-7-29/h1,4-5,10-13H,6-9,14H2,2H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide?
N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide has a molecular weight of 419.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-ethynyl-5-fluoroquinazolin-2-yl)amino]-5-(morpholin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 59452141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).