1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea

C29H32N6O2 — CID 50898684

IUPAC1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)ccc23)cc1
InChIInChI=1S/C29H32N6O2/c36-29(30-20-22-7-2-1-3-8-22)34-24-11-9-23(10-12-24)33-28-26-14-13-25(19-27(26)31-21-32-28)37-18-6-17-35-15-4-5-16-35/h1-3,7-14,19,21H,4-6,15-18,20H2,(H2,30,34,36)(H,31,32,33)
InChIKeyCZXWODTUMHNHMA-UHFFFAOYSA-N
MW496.62 g/mol
LogP5.56
Rot. Bonds10

About 1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea

1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea (PubChem CID 50898684) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
PubChem CID50898684
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)ccc23)cc1
InChIInChI=1S/C29H32N6O2/c36-29(30-20-22-7-2-1-3-8-22)34-24-11-9-23(10-12-24)33-28-26-14-13-25(19-27(26)31-21-32-28)37-18-6-17-35-15-4-5-16-35/h1-3,7-14,19,21H,4-6,15-18,20H2,(H2,30,34,36)(H,31,32,33)
InChIKeyCZXWODTUMHNHMA-UHFFFAOYSA-N
XLogP5.56
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 50898764
7-(3-morpholin-4-ylpropoxy)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54490718
4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122087184
ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
CID 50898602
[1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate
CID 59268791
1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419908
7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 67618217
7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57193633
7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 22649254
N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 67261545
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 85136523

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea (CID 50898684) is 1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea is O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)ccc23)cc1.
What is the InChIKey of 1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is CZXWODTUMHNHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c36-29(30-20-22-7-2-1-3-8-22)34-24-11-9-23(10-12-24)33-28-26-14-13-25(19-27(26)31-21-32-28)37-18-6-17-35-15-4-5-16-35/h1-3,7-14,19,21H,4-6,15-18,20H2,(H2,30,34,36)(H,31,32,33).
What are the key properties of 1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea?
1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 496.62 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 50898684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).