3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide

C30H33ClN6O3 — CID 127028310

IUPAC3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H33ClN6O3/c1-36-12-14-37(15-13-36)11-4-16-40-28-19-26-25(18-27(28)39-2)29(33-20-32-26)34-23-7-9-24(10-8-23)35-30(38)21-5-3-6-22(31)17-21/h3,5-10,17-20H,4,11-16H2,1-2H3,(H,35,38)(H,32,33,34)
InChIKeyBJPTWWXRRXRJMX-UHFFFAOYSA-N
MW561.09 g/mol
LogP5.30
Rot. Bonds10

About 3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide

3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 127028310) has the molecular formula C30H33ClN6O3 and a molecular weight of 561.09 g/mol. Its IUPAC name is 3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide
PubChem CID127028310
Molecular FormulaC30H33ClN6O3
Molecular Weight561.09 g/mol
Exact Mass560.23
IUPAC Name3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H33ClN6O3/c1-36-12-14-37(15-13-36)11-4-16-40-28-19-26-25(18-27(28)39-2)29(33-20-32-26)34-23-7-9-24(10-8-23)35-30(38)21-5-3-6-22(31)17-21/h3,5-10,17-20H,4,11-16H2,1-2H3,(H,35,38)(H,32,33,34)
InChIKeyBJPTWWXRRXRJMX-UHFFFAOYSA-N
XLogP5.30
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.09
LogP ≤ 55.30
H-Bond Donors ≤ 52
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 3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide (CID 127028310) is 3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The InChIKey is BJPTWWXRRXRJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-36-12-14-37(15-13-36)11-4-16-40-28-19-26-25(18-27(28)39-2)29(33-20-32-26)34-23-7-9-24(10-8-23)35-30(38)21-5-3-6-22(31)17-21/h3,5-10,17-20H,4,11-16H2,1-2H3,(H,35,38)(H,32,33,34).
What are the key properties of 3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide?
3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide has a molecular weight of 561.09 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 127028310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).