methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate

C29H31N7O3 — CID 127040152

IUPACmethyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc23)c1
InChIInChI=1S/C29H31N7O3/c1-35-12-14-36(15-13-35)18-20-6-8-22(9-7-20)33-29(38)34-24-10-11-26-25(17-24)27(31-19-30-26)32-23-5-3-4-21(16-23)28(37)39-2/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,31,32)(H2,33,34,38)
InChIKeyGOVZIFWWQMXLOP-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.55
Rot. Bonds7

About methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate

methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate (PubChem CID 127040152) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate
PubChem CID127040152
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Namemethyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc23)c1
InChIInChI=1S/C29H31N7O3/c1-35-12-14-36(15-13-35)18-20-6-8-22(9-7-20)33-29(38)34-24-10-11-26-25(17-24)27(31-19-30-26)32-23-5-3-4-21(16-23)28(37)39-2/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,31,32)(H2,33,34,38)
InChIKeyGOVZIFWWQMXLOP-UHFFFAOYSA-N
XLogP4.55
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate (CID 127040152) is methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc23)c1.
What is the InChIKey of methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate?
The InChIKey is GOVZIFWWQMXLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-35-12-14-36(15-13-35)18-20-6-8-22(9-7-20)33-29(38)34-24-10-11-26-25(17-24)27(31-19-30-26)32-23-5-3-4-21(16-23)28(37)39-2/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,31,32)(H2,33,34,38).
What are the key properties of methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate?
methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate has a molecular weight of 525.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoylamino]quinazolin-4-yl]amino]benzoate is sourced from PubChem (CID 127040152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).