1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one

C28H33N7O — CID 89105633

IUPAC1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(-n4ccn(CCN(CC)CC(C)CNC)c4=O)cc23)c1
InChIInChI=1S/C28H33N7O/c1-5-22-8-7-9-23(16-22)32-27-25-17-24(10-11-26(25)30-20-31-27)35-15-14-34(28(35)36)13-12-33(6-2)19-21(3)18-29-4/h1,7-11,14-17,20-21,29H,6,12-13,18-19H2,2-4H3,(H,30,31,32)
InChIKeySXKDXSYTBGXJBI-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.48
Rot. Bonds11

About 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one

1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one (PubChem CID 89105633) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one.

Molecular Properties

Compound Name1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one
PubChem CID89105633
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(-n4ccn(CCN(CC)CC(C)CNC)c4=O)cc23)c1
InChIInChI=1S/C28H33N7O/c1-5-22-8-7-9-23(16-22)32-27-25-17-24(10-11-26(25)30-20-31-27)35-15-14-34(28(35)36)13-12-33(6-2)19-21(3)18-29-4/h1,7-11,14-17,20-21,29H,6,12-13,18-19H2,2-4H3,(H,30,31,32)
InChIKeySXKDXSYTBGXJBI-UHFFFAOYSA-N
XLogP3.48
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one with MolForge

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Related Compounds

N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide
CID 44600445
1-[3-(diethylamino)propyl]-3-[4-(3-ethylanilino)quinazolin-6-yl]imidazol-2-one
CID 70925070
N-[2-[3-[4-(3-ethylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide
CID 70925072
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one
CID 46176511
1-[4-(3-ethenylanilino)quinazolin-6-yl]-3-(2-imidazol-1-ylethyl)imidazol-2-one
CID 143921722
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084
N-(3-ethynylphenyl)-1-methylimidazo[4,5-g]quinazolin-8-amine
CID 15549232
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 157095642
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one
CID 157095646

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one?
The IUPAC name of 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one (CID 89105633) is 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one.
What is the SMILES notation for 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one?
The canonical SMILES for 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one is C#Cc1cccc(Nc2ncnc3ccc(-n4ccn(CCN(CC)CC(C)CNC)c4=O)cc23)c1.
What is the InChIKey of 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one?
The InChIKey is SXKDXSYTBGXJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-5-22-8-7-9-23(16-22)32-27-25-17-24(10-11-26(25)30-20-31-27)35-15-14-34(28(35)36)13-12-33(6-2)19-21(3)18-29-4/h1,7-11,14-17,20-21,29H,6,12-13,18-19H2,2-4H3,(H,30,31,32).
What are the key properties of 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one?
1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one has a molecular weight of 483.62 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one is sourced from PubChem (CID 89105633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).