tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C28H41N7O4 — CID 167248201

IUPACtert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cnc(Nc3cnn(C)c3)nc2N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)CC1
InChIInChI=1S/C28H41N7O4/c1-8-38-25(36)21-11-9-20(10-12-21)23-14-29-26(31-22-13-30-33(7)17-22)32-24(23)34-15-19(3)35(16-18(34)2)27(37)39-28(4,5)6/h9,13-14,17-19,21H,8,10-12,15-16H2,1-7H3,(H,29,31,32)/t18-,19+,21?/m0/s1
InChIKeyIFMCHKNSTHIYEV-KTVLMBSMSA-N
MW539.68 g/mol
LogP4.53
Rot. Bonds6

About tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 167248201) has the molecular formula C28H41N7O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID167248201
Molecular FormulaC28H41N7O4
Molecular Weight539.68 g/mol
Exact Mass539.32
IUPAC Nametert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cnc(Nc3cnn(C)c3)nc2N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)CC1
InChIInChI=1S/C28H41N7O4/c1-8-38-25(36)21-11-9-20(10-12-21)23-14-29-26(31-22-13-30-33(7)17-22)32-24(23)34-15-19(3)35(16-18(34)2)27(37)39-28(4,5)6/h9,13-14,17-19,21H,8,10-12,15-16H2,1-7H3,(H,29,31,32)/t18-,19+,21?/m0/s1
InChIKeyIFMCHKNSTHIYEV-KTVLMBSMSA-N
XLogP4.53
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-Butyl 4-(4-((4-(2-(2-methoxy-2-oxoethyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 86712734
Tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 90007760
tert-Butyl 4-(4-((4-((2-(2-methoxy-2-oxoethyl)phenyl)ethynyl)-5-methylpyrimidin-2-yl)amino)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 86712729
tert-Butyl 4-(4-((4-(2-(2-methoxy-2-oxoethyl)phenethyl)-5-methylpyrimidin-2-yl)amino)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 86712730
2-(2-(2-((1-(1-(tert-butoxycarbonyl)piperidin-4-yl)-1H-pyrazol-4-yl)amino)-5-methylpyrimidin-4-ylethyl)phenyl)acetic acid
CID 86712731
Tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 90007398
4-[4-[[4-(4-Methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 90007753
Tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 90007833
(2S)-1-[4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carbonitrile
CID 165391572
tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 167248203
ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate
CID 174029099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 167248201) is tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CCOC(=O)C1CC=C(c2cnc(Nc3cnn(C)c3)nc2N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)CC1.
What is the InChIKey of tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is IFMCHKNSTHIYEV-KTVLMBSMSA-N. The full InChI is InChI=1S/C28H41N7O4/c1-8-38-25(36)21-11-9-20(10-12-21)23-14-29-26(31-22-13-30-33(7)17-22)32-24(23)34-15-19(3)35(16-18(34)2)27(37)39-28(4,5)6/h9,13-14,17-19,21H,8,10-12,15-16H2,1-7H3,(H,29,31,32)/t18-,19+,21?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 539.68 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[5-(4-ethoxycarbonylcyclohexen-1-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167248201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).