1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea

C29H32FN7O3 — CID 89185036

IUPAC1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea
SMILESC=C(NCCN1Cc2ccccc2N=C1N)N(Cc1ccc(OC)cc1)C(=O)N(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C29H32FN7O3/c1-20(33-15-16-35-19-23-5-3-4-6-26(23)34-27(35)31)36(17-22-9-13-25(40-2)14-10-22)29(39)37(28(32)38)18-21-7-11-24(30)12-8-21/h3-14,33H,1,15-19H2,2H3,(H2,31,34)(H2,32,38)
InChIKeyNODBSDWCDCVBSF-UHFFFAOYSA-N
MW545.62 g/mol
LogP3.86
Rot. Bonds10

About 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea

1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea (PubChem CID 89185036) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea
PubChem CID89185036
Molecular FormulaC29H32FN7O3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC Name1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea
SMILESC=C(NCCN1Cc2ccccc2N=C1N)N(Cc1ccc(OC)cc1)C(=O)N(Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C29H32FN7O3/c1-20(33-15-16-35-19-23-5-3-4-6-26(23)34-27(35)31)36(17-22-9-13-25(40-2)14-10-22)29(39)37(28(32)38)18-21-7-11-24(30)12-8-21/h3-14,33H,1,15-19H2,2H3,(H2,31,34)(H2,32,38)
InChIKeyNODBSDWCDCVBSF-UHFFFAOYSA-N
XLogP3.86
TPSA129.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

6-[2-(2-amino-7-methoxy-4H-quinazolin-3-yl)ethylamino]-1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
CID 42606782
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 108538633
N-benzyl-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 3724237
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate
CID 42648559
2-(4-fluorobenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 55555108
5-chloro-1-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
CID 31240354
N-[2-[acetyl-[(4-fluorophenyl)methyl]amino]ethyl]-4-methoxybenzamide
CID 113054653
2-[(4-fluorophenyl)methyl-methylamino]-1-(4-methoxyphenyl)ethanone
CID 60650628
2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60631214
N-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 29207413
2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 134127150
1-[[4-(dimethylamino)-4-(4-fluorophenyl)-1-methylcyclohexyl]methyl]-1-[(4-methoxyphenyl)methyl]urea
CID 149007912

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea (CID 89185036) is 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea is C=C(NCCN1Cc2ccccc2N=C1N)N(Cc1ccc(OC)cc1)C(=O)N(Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea?
The InChIKey is NODBSDWCDCVBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-20(33-15-16-35-19-23-5-3-4-6-26(23)34-27(35)31)36(17-22-9-13-25(40-2)14-10-22)29(39)37(28(32)38)18-21-7-11-24(30)12-8-21/h3-14,33H,1,15-19H2,2H3,(H2,31,34)(H2,32,38).
What are the key properties of 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea?
1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea has a molecular weight of 545.62 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-amino-4H-quinazolin-3-yl)ethylamino]ethenyl]-3-carbamoyl-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 89185036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).