1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea

C31H37N7O3 — CID 122197327

IUPAC1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cc1
InChIInChI=1S/C31H37N7O3/c39-19-18-38-16-14-37(15-17-38)13-4-20-41-27-11-12-28-29(21-27)33-23-34-30(28)35-25-7-9-26(10-8-25)36-31(40)32-22-24-5-2-1-3-6-24/h1-3,5-12,21,23,39H,4,13-20,22H2,(H2,32,36,40)(H,33,34,35)
InChIKeyOTNOYFYUHQDZEF-UHFFFAOYSA-N
MW555.68 g/mol
LogP4.07
Rot. Bonds12

About 1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea

1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea (PubChem CID 122197327) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea
PubChem CID122197327
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cc1
InChIInChI=1S/C31H37N7O3/c39-19-18-38-16-14-37(15-17-38)13-4-20-41-27-11-12-28-29(21-27)33-23-34-30(28)35-25-7-9-26(10-8-25)36-31(40)32-22-24-5-2-1-3-6-24/h1-3,5-12,21,23,39H,4,13-20,22H2,(H2,32,36,40)(H,33,34,35)
InChIKeyOTNOYFYUHQDZEF-UHFFFAOYSA-N
XLogP4.07
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea (CID 122197327) is 1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea is O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cc1.
What is the InChIKey of 1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is OTNOYFYUHQDZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c39-19-18-38-16-14-37(15-17-38)13-4-20-41-27-11-12-28-29(21-27)33-23-34-30(28)35-25-7-9-26(10-8-25)36-31(40)32-22-24-5-2-1-3-6-24/h1-3,5-12,21,23,39H,4,13-20,22H2,(H2,32,36,40)(H,33,34,35).
What are the key properties of 1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea?
1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 555.68 g/mol, XLogP of 4.07, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122197327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).