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

C17H25ClN8O2 — CID 118494630

IUPACtert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(Cl)nc2Nc2cn(C)nn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN8O2/c1-11-9-25(6-7-26(11)16(27)28-17(2,3)4)12-8-19-15(18)21-14(12)20-13-10-24(5)23-22-13/h8,10-11H,6-7,9H2,1-5H3,(H,19,20,21)/t11-/m1/s1
InChIKeyFQRCIYYLOPHNOI-LLVKDONJSA-N
MW408.89 g/mol
LogP2.45
Rot. Bonds3

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

tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 118494630) 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-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
PubChem CID118494630
Molecular FormulaC17H25ClN8O2
Molecular Weight408.89 g/mol
Exact Mass408.18
IUPAC Nametert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(Cl)nc2Nc2cn(C)nn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN8O2/c1-11-9-25(6-7-26(11)16(27)28-17(2,3)4)12-8-19-15(18)21-14(12)20-13-10-24(5)23-22-13/h8,10-11H,6-7,9H2,1-5H3,(H,19,20,21)/t11-/m1/s1
InChIKeyFQRCIYYLOPHNOI-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

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118485100
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl (2S)-4-[4-[(1,5-dimethylpyrazol-3-yl)amino]-2-[(4-ethyl-5-fluoro-6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118494633
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate
CID 176915229
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (CID 118494630) is tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2cnc(Cl)nc2Nc2cn(C)nn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is FQRCIYYLOPHNOI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25ClN8O2/c1-11-9-25(6-7-26(11)16(27)28-17(2,3)4)12-8-19-15(18)21-14(12)20-13-10-24(5)23-22-13/h8,10-11H,6-7,9H2,1-5H3,(H,19,20,21)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-chloro-4-[(1-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-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118494630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).