1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea

C28H28N6O — CID 127040738

IUPAC1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN(CC)CC)cc4)cc23)c1
InChIInChI=1S/C28H28N6O/c1-4-20-8-7-9-23(16-20)31-27-25-17-24(14-15-26(25)29-19-30-27)33-28(35)32-22-12-10-21(11-13-22)18-34(5-2)6-3/h1,7-17,19H,5-6,18H2,2-3H3,(H,29,30,31)(H2,32,33,35)
InChIKeyKSNTXYJZCVBDNF-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.84
Rot. Bonds8

About 1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea

1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea (PubChem CID 127040738) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
PubChem CID127040738
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN(CC)CC)cc4)cc23)c1
InChIInChI=1S/C28H28N6O/c1-4-20-8-7-9-23(16-20)31-27-25-17-24(14-15-26(25)29-19-30-27)33-28(35)32-22-12-10-21(11-13-22)18-34(5-2)6-3/h1,7-17,19H,5-6,18H2,2-3H3,(H,29,30,31)(H2,32,33,35)
InChIKeyKSNTXYJZCVBDNF-UHFFFAOYSA-N
XLogP5.84
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.84
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 1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea?
The IUPAC name of 1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea (CID 127040738) is 1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea.
What is the SMILES notation for 1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea?
The canonical SMILES for 1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN(CC)CC)cc4)cc23)c1.
What is the InChIKey of 1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea?
The InChIKey is KSNTXYJZCVBDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-4-20-8-7-9-23(16-20)31-27-25-17-24(14-15-26(25)29-19-30-27)33-28(35)32-22-12-10-21(11-13-22)18-34(5-2)6-3/h1,7-17,19H,5-6,18H2,2-3H3,(H,29,30,31)(H2,32,33,35).
What are the key properties of 1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea?
1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea has a molecular weight of 464.57 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylaminomethyl)phenyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea is sourced from PubChem (CID 127040738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).