tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate

C21H32N6O3 — CID 162375549

IUPACtert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C#N)n1)[C@@H]1CCCN1C
InChIInChI=1S/C21H32N6O3/c1-15(16-7-6-8-25(16)5)29-19-13-18(23-17(14-22)24-19)26-9-11-27(12-10-26)20(28)30-21(2,3)4/h13,15-16H,6-12H2,1-5H3/t15-,16-/m0/s1
InChIKeyCTHQZDKQCCSOIB-HOTGVXAUSA-N
MW416.53 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 162375549) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID162375549
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Nametert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C#N)n1)[C@@H]1CCCN1C
InChIInChI=1S/C21H32N6O3/c1-15(16-7-6-8-25(16)5)29-19-13-18(23-17(14-22)24-19)26-9-11-27(12-10-26)20(28)30-21(2,3)4/h13,15-16H,6-12H2,1-5H3/t15-,16-/m0/s1
InChIKeyCTHQZDKQCCSOIB-HOTGVXAUSA-N
XLogP2.27
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375313
4-[(1S)-1-[(2S)-1-(hydroxymethyl)pyrrolidin-2-yl]ethoxy]-6-(4-methylpiperazin-1-yl)pyrimidine-2-carbonitrile
CID 168910856
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375649
tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 168910652
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 162375545
tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162494768
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile
CID 170183937
2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile
CID 163646145
tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 171595586
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate (CID 162375549) is tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(C#N)n1)[C@@H]1CCCN1C.
What is the InChIKey of tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is CTHQZDKQCCSOIB-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-15(16-7-6-8-25(16)5)29-19-13-18(23-17(14-22)24-19)26-9-11-27(12-10-26)20(28)30-21(2,3)4/h13,15-16H,6-12H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162375549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).