tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

C23H32BrN5O2 — CID 146598549

IUPACtert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(Br)cc34)CC2)CC1
InChIInChI=1S/C23H32BrN5O2/c1-23(2,3)31-22(30)29-12-10-28(11-13-29)18-7-5-17(6-8-18)27-21-19-14-16(24)4-9-20(19)25-15-26-21/h4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H,25,26,27)
InChIKeyTZYZOGPHNCFBON-UHFFFAOYSA-N
MW490.45 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate (PubChem CID 146598549) has the molecular formula C23H32BrN5O2 and a molecular weight of 490.45 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
PubChem CID146598549
Molecular FormulaC23H32BrN5O2
Molecular Weight490.45 g/mol
Exact Mass489.17
IUPAC Nametert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(Br)cc34)CC2)CC1
InChIInChI=1S/C23H32BrN5O2/c1-23(2,3)31-22(30)29-12-10-28(11-13-29)18-7-5-17(6-8-18)27-21-19-14-16(24)4-9-20(19)25-15-26-21/h4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H,25,26,27)
InChIKeyTZYZOGPHNCFBON-UHFFFAOYSA-N
XLogP4.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate (CID 146598549) is tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(Br)cc34)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is TZYZOGPHNCFBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN5O2/c1-23(2,3)31-22(30)29-12-10-28(11-13-29)18-7-5-17(6-8-18)27-21-19-14-16(24)4-9-20(19)25-15-26-21/h4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 490.45 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(6-bromoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 146598549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).