tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate

C22H29N7O2 — CID 158065470

IUPACtert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cccc3nc(-c4cncnc4N)n(C)c23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N7O2/c1-14-12-28(9-10-29(14)21(30)31-22(2,3)4)17-8-6-7-16-18(17)27(5)20(26-16)15-11-24-13-25-19(15)23/h6-8,11,13-14H,9-10,12H2,1-5H3,(H2,23,24,25)/t14-/m0/s1
InChIKeyFLEAHDSTAKFDAK-AWEZNQCLSA-N
MW423.52 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 158065470) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID158065470
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Nametert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cccc3nc(-c4cncnc4N)n(C)c23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N7O2/c1-14-12-28(9-10-29(14)21(30)31-22(2,3)4)17-8-6-7-16-18(17)27(5)20(26-16)15-11-24-13-25-19(15)23/h6-8,11,13-14H,9-10,12H2,1-5H3,(H2,23,24,25)/t14-/m0/s1
InChIKeyFLEAHDSTAKFDAK-AWEZNQCLSA-N
XLogP3.06
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
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CID 160643676
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CID 168888213
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
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CID 118485094
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CID 86329596
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2R)-2-methyl-4-(4-oxo-3H-quinazolin-2-yl)piperazine-1-carboxylate
CID 137267489
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl 2-methyl-4-(2-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 89484186
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate (CID 158065470) is tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2cccc3nc(-c4cncnc4N)n(C)c23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is FLEAHDSTAKFDAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-14-12-28(9-10-29(14)21(30)31-22(2,3)4)17-8-6-7-16-18(17)27(5)20(26-16)15-11-24-13-25-19(15)23/h6-8,11,13-14H,9-10,12H2,1-5H3,(H2,23,24,25)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[2-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 3.06, 2 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-(4-aminopyrimidin-5-yl)-3-methylbenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158065470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).