tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate

C19H28ClN7O2 — CID 118494616

IUPACtert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(Nc2nc(Cl)ncc2N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)nn1C
InChIInChI=1S/C19H28ClN7O2/c1-12-9-15(24-25(12)6)22-16-14(10-21-17(20)23-16)26-7-8-27(13(2)11-26)18(28)29-19(3,4)5/h9-10,13H,7-8,11H2,1-6H3,(H,21,22,23,24)/t13-/m0/s1
InChIKeyOEJSCXKHOPXSBF-ZDUSSCGKSA-N
MW421.93 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 118494616) has the molecular formula C19H28ClN7O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
PubChem CID118494616
Molecular FormulaC19H28ClN7O2
Molecular Weight421.93 g/mol
Exact Mass421.20
IUPAC Nametert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(Nc2nc(Cl)ncc2N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)nn1C
InChIInChI=1S/C19H28ClN7O2/c1-12-9-15(24-25(12)6)22-16-14(10-21-17(20)23-16)26-7-8-27(13(2)11-26)18(28)29-19(3,4)5/h9-10,13H,7-8,11H2,1-6H3,(H,21,22,23,24)/t13-/m0/s1
InChIKeyOEJSCXKHOPXSBF-ZDUSSCGKSA-N
XLogP3.36
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate (CID 118494616) is tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is Cc1cc(Nc2nc(Cl)ncc2N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)nn1C.
What is the InChIKey of tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is OEJSCXKHOPXSBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H28ClN7O2/c1-12-9-15(24-25(12)6)22-16-14(10-21-17(20)23-16)26-7-8-27(13(2)11-26)18(28)29-19(3,4)5/h9-10,13H,7-8,11H2,1-6H3,(H,21,22,23,24)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 421.93 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118494616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).