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

C30H41N7O3 — CID 122197331

IUPAC1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea
SMILESO=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cc1)NC1CCCCC1
InChIInChI=1S/C30H41N7O3/c38-19-18-37-16-14-36(15-17-37)13-4-20-40-26-11-12-27-28(21-26)31-22-32-29(27)33-24-7-9-25(10-8-24)35-30(39)34-23-5-2-1-3-6-23/h7-12,21-23,38H,1-6,13-20H2,(H,31,32,33)(H2,34,35,39)
InChIKeyWKQYYQRZLFKGNG-UHFFFAOYSA-N
MW547.70 g/mol
LogP4.21
Rot. Bonds11

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

1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea (PubChem CID 122197331) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea
PubChem CID122197331
Molecular FormulaC30H41N7O3
Molecular Weight547.70 g/mol
Exact Mass547.33
IUPAC Name1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea
SMILESO=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cc1)NC1CCCCC1
InChIInChI=1S/C30H41N7O3/c38-19-18-37-16-14-36(15-17-37)13-4-20-40-26-11-12-27-28(21-26)31-22-32-29(27)33-24-7-9-25(10-8-24)35-30(39)34-23-5-2-1-3-6-23/h7-12,21-23,38H,1-6,13-20H2,(H,31,32,33)(H2,34,35,39)
InChIKeyWKQYYQRZLFKGNG-UHFFFAOYSA-N
XLogP4.21
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 54.21
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-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea (CID 122197331) is 1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea is O=C(Nc1ccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cc1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is WKQYYQRZLFKGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3/c38-19-18-37-16-14-36(15-17-37)13-4-20-40-26-11-12-27-28(21-26)31-22-32-29(27)33-24-7-9-25(10-8-24)35-30(39)34-23-5-2-1-3-6-23/h7-12,21-23,38H,1-6,13-20H2,(H,31,32,33)(H2,34,35,39).
What are the key properties of 1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea?
1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 547.70 g/mol, XLogP of 4.21, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122197331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).