tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile

C28H34N8O2 — CID 177369134

IUPACtert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile
SMILESCC1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1ncnc2c(-c3cc(C#N)n(C)n3)cccc12.N#CC1CC1
InChIInChI=1S/C24H29N7O2.C4H5N/c1-15-13-31(23(32)33-24(3,4)5)16(2)12-30(15)22-19-9-7-8-18(21(19)26-14-27-22)20-10-17(11-25)29(6)28-20;5-3-4-1-2-4/h7-10,14-16H,12-13H2,1-6H3;4H,1-2H2/t15?,16-;/m1./s1
InChIKeyUWJKCBFPFIPOSY-NPSJIHRQSA-N
MW514.63 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile

tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile (PubChem CID 177369134) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile.

Molecular Properties

Compound Nametert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile
PubChem CID177369134
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Nametert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile
SMILESCC1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1ncnc2c(-c3cc(C#N)n(C)n3)cccc12.N#CC1CC1
InChIInChI=1S/C24H29N7O2.C4H5N/c1-15-13-31(23(32)33-24(3,4)5)16(2)12-30(15)22-19-9-7-8-18(21(19)26-14-27-22)20-10-17(11-25)29(6)28-20;5-3-4-1-2-4/h7-10,14-16H,12-13H2,1-6H3;4H,1-2H2/t15?,16-;/m1./s1
InChIKeyUWJKCBFPFIPOSY-NPSJIHRQSA-N
XLogP4.66
TPSA123.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate
CID 177369017
tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177368984
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
3-[4-[(2S,5R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-2,5-dimethylpiperazin-1-yl]-5-[(2S)-spiro[2.2]pentan-2-yl]quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile
CID 177369133
tert-butyl (2R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 154644346
tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580505
tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175545907
tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580617
tert-butyl (2S)-2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580619
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580301
CID 177369055
CID 177369055
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580274

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile?
The IUPAC name of tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile (CID 177369134) is tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile.
What is the SMILES notation for tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile?
The canonical SMILES for tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile is CC1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1ncnc2c(-c3cc(C#N)n(C)n3)cccc12.N#CC1CC1.
What is the InChIKey of tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile?
The InChIKey is UWJKCBFPFIPOSY-NPSJIHRQSA-N. The full InChI is InChI=1S/C24H29N7O2.C4H5N/c1-15-13-31(23(32)33-24(3,4)5)16(2)12-30(15)22-19-9-7-8-18(21(19)26-14-27-22)20-10-17(11-25)29(6)28-20;5-3-4-1-2-4/h7-10,14-16H,12-13H2,1-6H3;4H,1-2H2/t15?,16-;/m1./s1.
What are the key properties of tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile?
tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile has a molecular weight of 514.63 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile is sourced from PubChem (CID 177369134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).