tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C26H31N7O2 — CID 177368984

IUPACtert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c(-n4cc(C#N)cn4)ccc(C4CC4)c23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N7O2/c1-16-13-32(25(34)35-26(3,4)5)17(2)12-31(16)24-22-20(19-6-7-19)8-9-21(23(22)28-15-29-24)33-14-18(10-27)11-30-33/h8-9,11,14-17,19H,6-7,12-13H2,1-5H3/t16-,17+/m0/s1
InChIKeyDURBZUYTCVMMNW-DLBZAZTESA-N
MW473.58 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 177368984) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID177368984
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Nametert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c(-n4cc(C#N)cn4)ccc(C4CC4)c23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N7O2/c1-16-13-32(25(34)35-26(3,4)5)17(2)12-31(16)24-22-20(19-6-7-19)8-9-21(23(22)28-15-29-24)33-14-18(10-27)11-30-33/h8-9,11,14-17,19H,6-7,12-13H2,1-5H3/t16-,17+/m0/s1
InChIKeyDURBZUYTCVMMNW-DLBZAZTESA-N
XLogP4.40
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580560
tert-butyl 4-[5-cyclopropyl-7-(4-iodo-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580690
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580301
tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile
CID 177369134
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 (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796
tert-butyl 4-[5-tert-butyl-7-(4-cyanopyrimidin-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580718
tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175580598
tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate
CID 177369017
tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177125526
tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580523
tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 177368984) is tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c(-n4cc(C#N)cn4)ccc(C4CC4)c23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is DURBZUYTCVMMNW-DLBZAZTESA-N. The full InChI is InChI=1S/C26H31N7O2/c1-16-13-32(25(34)35-26(3,4)5)17(2)12-31(16)24-22-20(19-6-7-19)8-9-21(23(22)28-15-29-24)33-14-18(10-27)11-30-33/h8-9,11,14-17,19H,6-7,12-13H2,1-5H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 177368984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).