N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide

C24H20N8O — CID 143913291

IUPACN-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide
SMILESC#Cc1cc2cnc(Nc3cccc(C/N=C/N=C/N)c3)nc2cc1OCc1cnccn1
InChIInChI=1S/C24H20N8O/c1-2-18-9-19-12-30-24(31-20-5-3-4-17(8-20)11-27-16-28-15-25)32-22(19)10-23(18)33-14-21-13-26-6-7-29-21/h1,3-10,12-13,15-16H,11,14H2,(H2,25,27,28)(H,30,31,32)
InChIKeyCKGYBVILKUSHJJ-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.24
Rot. Bonds8

About N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide

N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide (PubChem CID 143913291) has the molecular formula C24H20N8O and a molecular weight of 436.48 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide
PubChem CID143913291
Molecular FormulaC24H20N8O
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC NameN-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide
SMILESC#Cc1cc2cnc(Nc3cccc(C/N=C/N=C/N)c3)nc2cc1OCc1cnccn1
InChIInChI=1S/C24H20N8O/c1-2-18-9-19-12-30-24(31-20-5-3-4-17(8-20)11-27-16-28-15-25)32-22(19)10-23(18)33-14-21-13-26-6-7-29-21/h1,3-10,12-13,15-16H,11,14H2,(H2,25,27,28)(H,30,31,32)
InChIKeyCKGYBVILKUSHJJ-UHFFFAOYSA-N
XLogP3.24
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide?
The IUPAC name of N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide (CID 143913291) is N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide?
The canonical SMILES for N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide is C#Cc1cc2cnc(Nc3cccc(C/N=C/N=C/N)c3)nc2cc1OCc1cnccn1.
What is the InChIKey of N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide?
The InChIKey is CKGYBVILKUSHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8O/c1-2-18-9-19-12-30-24(31-20-5-3-4-17(8-20)11-27-16-28-15-25)32-22(19)10-23(18)33-14-21-13-26-6-7-29-21/h1,3-10,12-13,15-16H,11,14H2,(H2,25,27,28)(H,30,31,32).
What are the key properties of N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide?
N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide has a molecular weight of 436.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-[[3-[[6-ethynyl-7-(pyrazin-2-ylmethoxy)quinazolin-2-yl]amino]phenyl]methyl]methanimidamide is sourced from PubChem (CID 143913291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).