ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate

C30H31FN6O3 — CID 25024335

IUPACethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c3cc(C)ccc3n2)CC1
InChIInChI=1S/C30H31FN6O3/c1-3-40-30(39)37-16-14-36(15-17-37)29-34-26-13-4-20(2)18-25(26)27(35-29)32-19-21-5-11-24(12-6-21)33-28(38)22-7-9-23(31)10-8-22/h4-13,18H,3,14-17,19H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyAAWMPINFKWIDEX-UHFFFAOYSA-N
MW542.62 g/mol
LogP5.22
Rot. Bonds7

About ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate (PubChem CID 25024335) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate
PubChem CID25024335
Molecular FormulaC30H31FN6O3
Molecular Weight542.62 g/mol
Exact Mass542.24
IUPAC Nameethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c3cc(C)ccc3n2)CC1
InChIInChI=1S/C30H31FN6O3/c1-3-40-30(39)37-16-14-36(15-17-37)29-34-26-13-4-20(2)18-25(26)27(35-29)32-19-21-5-11-24(12-6-21)33-28(38)22-7-9-23(31)10-8-22/h4-13,18H,3,14-17,19H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyAAWMPINFKWIDEX-UHFFFAOYSA-N
XLogP5.22
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate (CID 25024335) is ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c3cc(C)ccc3n2)CC1.
What is the InChIKey of ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate?
The InChIKey is AAWMPINFKWIDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-3-40-30(39)37-16-14-36(15-17-37)29-34-26-13-4-20(2)18-25(26)27(35-29)32-19-21-5-11-24(12-6-21)33-28(38)22-7-9-23(31)10-8-22/h4-13,18H,3,14-17,19H2,1-2H3,(H,33,38)(H,32,34,35).
What are the key properties of ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate has a molecular weight of 542.62 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[4-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methylquinazolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 25024335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).