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

C17H25ClN8O2 — CID 118485118

IUPACtert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1n[nH]nc1Nc1nc(Cl)ncc1N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C17H25ClN8O2/c1-10-9-25(6-7-26(10)16(27)28-17(3,4)5)12-8-19-15(18)21-14(12)20-13-11(2)22-24-23-13/h8,10H,6-7,9H2,1-5H3,(H2,19,20,21,22,23,24)/t10-/m1/s1
InChIKeyFSHZPOOTFROSOR-SNVBAGLBSA-N
MW408.89 g/mol
LogP2.75
Rot. Bonds3

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

tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 118485118) 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-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
PubChem CID118485118
Molecular FormulaC17H25ClN8O2
Molecular Weight408.89 g/mol
Exact Mass408.18
IUPAC Nametert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1n[nH]nc1Nc1nc(Cl)ncc1N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C17H25ClN8O2/c1-10-9-25(6-7-26(10)16(27)28-17(3,4)5)12-8-19-15(18)21-14(12)20-13-11(2)22-24-23-13/h8,10H,6-7,9H2,1-5H3,(H2,19,20,21,22,23,24)/t10-/m1/s1
InChIKeyFSHZPOOTFROSOR-SNVBAGLBSA-N
XLogP2.75
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

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-[5-(2H-tetrazol-5-yl)pyrazin-2-yl]piperazine-1-carboxylate
CID 58539805
Tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118485100
Tert-butyl 4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118485116
Tert-butyl 4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118485129
tert-butyl (2R)-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118485131
2-Tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid
CID 118485148
tert-butyl (2R)-4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118485208
tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118494616
tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118494630
Tert-butyl 4-[2-chloro-4-[(1-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 126600730
Tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 138465716

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (CID 118485118) is tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is Cc1n[nH]nc1Nc1nc(Cl)ncc1N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is FSHZPOOTFROSOR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H25ClN8O2/c1-10-9-25(6-7-26(10)16(27)28-17(3,4)5)12-8-19-15(18)21-14(12)20-13-11(2)22-24-23-13/h8,10H,6-7,9H2,1-5H3,(H2,19,20,21,22,23,24)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 408.89 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-chloro-4-[(5-methyl-2H-triazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118485118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).