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

C24H32N6O2 — CID 130276449

IUPACtert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C24H32N6O2/c1-24(2,3)32-23(31)30-12-10-29(11-13-30)19-7-5-18(6-8-19)28-22-20-14-17(15-25)4-9-21(20)26-16-27-22/h4,9,14,16,18-19H,5-8,10-13H2,1-3H3,(H,26,27,28)
InChIKeyDQADYIKKUBGQHE-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.78
Rot. Bonds3

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

tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate (PubChem CID 130276449) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
PubChem CID130276449
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Nametert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C24H32N6O2/c1-24(2,3)32-23(31)30-12-10-29(11-13-30)19-7-5-18(6-8-19)28-22-20-14-17(15-25)4-9-21(20)26-16-27-22/h4,9,14,16,18-19H,5-8,10-13H2,1-3H3,(H,26,27,28)
InChIKeyDQADYIKKUBGQHE-UHFFFAOYSA-N
XLogP3.78
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate (CID 130276449) is tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is DQADYIKKUBGQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-24(2,3)32-23(31)30-12-10-29(11-13-30)19-7-5-18(6-8-19)28-22-20-14-17(15-25)4-9-21(20)26-16-27-22/h4,9,14,16,18-19H,5-8,10-13H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 130276449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).