tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate

C17H25ClN8O2 — CID 118485131

IUPACtert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(Cl)nc2Nc2cnn(C)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN8O2/c1-11-10-25(6-7-26(11)16(27)28-17(2,3)4)12-8-19-15(18)22-14(12)21-13-9-20-24(5)23-13/h8-9,11H,6-7,10H2,1-5H3,(H,19,21,22,23)/t11-/m1/s1
InChIKeyKUAKDIOWXKHVEF-LLVKDONJSA-N
MW408.89 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 118485131) has the molecular formula C17H25ClN8O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
PubChem CID118485131
Molecular FormulaC17H25ClN8O2
Molecular Weight408.89 g/mol
Exact Mass408.18
IUPAC Nametert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(Cl)nc2Nc2cnn(C)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN8O2/c1-11-10-25(6-7-26(11)16(27)28-17(2,3)4)12-8-19-15(18)22-14(12)21-13-9-20-24(5)23-13/h8-9,11H,6-7,10H2,1-5H3,(H,19,21,22,23)/t11-/m1/s1
InChIKeyKUAKDIOWXKHVEF-LLVKDONJSA-N
XLogP2.45
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(r)-t-Butyl 4-(2-chloro-4-((1,5-dimethyl-1h-pyrazol-3-yl)amino)pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485104
Tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 154930966
3-[3-[[2-[[2-(1-Methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155270446
tert-butyl (3S,4R)-3-fluoro-4-[[7-(2-methylpropyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]piperidine-1-carboxylate
CID 176206804
tert-butyl (3R,4R)-4-[(7-butan-2-ylimidazo[5,1-f][1,2,4]triazin-2-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 176206896
tert-butyl (3S,4R)-4-[(7-butan-2-ylimidazo[5,1-f][1,2,4]triazin-2-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 176206950
tert-butyl (3S,4S)-3-fluoro-4-[[7-(2-methylpropyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]piperidine-1-carboxylate
CID 176207005
tert-butyl (3R,4R)-3-fluoro-4-[[7-(2-methylpropyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]piperidine-1-carboxylate
CID 176207025
tert-butyl (3R,4R)-3-fluoro-4-[(7-propan-2-ylimidazo[5,1-f][1,2,4]triazin-2-yl)amino]piperidine-1-carboxylate
CID 176207072
tert-butyl (3S,4R)-3-fluoro-4-[(7-propan-2-ylimidazo[5,1-f][1,2,4]triazin-2-yl)amino]piperidine-1-carboxylate
CID 176207077
tert-butyl (3R,4S)-3-fluoro-4-[[7-(2-methylpropyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]piperidine-1-carboxylate
CID 176207162
Tert-butyl 4-[4-[(8-chloro-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 89767165

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (CID 118485131) is tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2cnc(Cl)nc2Nc2cnn(C)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KUAKDIOWXKHVEF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25ClN8O2/c1-11-10-25(6-7-26(11)16(27)28-17(2,3)4)12-8-19-15(18)22-14(12)21-13-9-20-24(5)23-13/h8-9,11H,6-7,10H2,1-5H3,(H,19,21,22,23)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 408.89 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118485131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).