benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate

C20H21BrClN5O2 — CID 140853425

IUPACbenzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](c2nc(Br)c3c(N)ncc(Cl)n23)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21BrClN5O2/c1-12-7-8-14(10-26(12)20(28)29-11-13-5-3-2-4-6-13)19-25-17(21)16-18(23)24-9-15(22)27(16)19/h2-6,9,12,14H,7-8,10-11H2,1H3,(H2,23,24)/t12-,14+/m0/s1
InChIKeyKSDWONJVDXUUNO-GXTWGEPZSA-N
MW478.78 g/mol
LogP4.63
Rot. Bonds3

About benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate

benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate (PubChem CID 140853425) has the molecular formula C20H21BrClN5O2 and a molecular weight of 478.78 g/mol. Its IUPAC name is benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate
PubChem CID140853425
Molecular FormulaC20H21BrClN5O2
Molecular Weight478.78 g/mol
Exact Mass477.06
IUPAC Namebenzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](c2nc(Br)c3c(N)ncc(Cl)n23)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21BrClN5O2/c1-12-7-8-14(10-26(12)20(28)29-11-13-5-3-2-4-6-13)19-25-17(21)16-18(23)24-9-15(22)27(16)19/h2-6,9,12,14H,7-8,10-11H2,1H3,(H2,23,24)/t12-,14+/m0/s1
InChIKeyKSDWONJVDXUUNO-GXTWGEPZSA-N
XLogP4.63
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.78
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 3-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867983
2-[1-(1-Benzyloxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 15550584
2-[1-(1-Benzyloxycarbonylpiperidin-4-yl)methyl-amino]-4-[benzimidazol-1-yl]pyrimidine
CID 9803404
benzyl 2-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867984
(S)-Benzyl 2-(8-amino-1-bromoimidazo(1,5-a)pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 71233875
1-Pyrrolidinecarboxylic acid, 2-(1-bromo-8-chloroimidazo(1,5-a)pyrazin-3-yl)-, phenylmethyl ester, (2S)-
CID 86720303
Benzyl (S)-2-(8-aminoimidazo[1,5-A]pyrazin-3-YL)pyrrolidine-1-carboxylate
CID 164063965
Benzyl 3-imidazo[1,2-a]pyrimidin-2-ylpiperidine-1-carboxylate
CID 155564902
FK3E7Ggy2J
CID 71226592
(S)-Benzyl 2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 89394451
(R)-benzyl 3-(8-amino-1-bromo-5-(trifluoromethyl)-imidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate
CID 71235486
(R)-benzyl 3-(8-amino-1-bromo-5-fluoroimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate
CID 71235540

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate (CID 140853425) is benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate is C[C@H]1CC[C@@H](c2nc(Br)c3c(N)ncc(Cl)n23)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate?
The InChIKey is KSDWONJVDXUUNO-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H21BrClN5O2/c1-12-7-8-14(10-26(12)20(28)29-11-13-5-3-2-4-6-13)19-25-17(21)16-18(23)24-9-15(22)27(16)19/h2-6,9,12,14H,7-8,10-11H2,1H3,(H2,23,24)/t12-,14+/m0/s1.
What are the key properties of benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate?
benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate has a molecular weight of 478.78 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-5-(8-amino-1-bromo-5-chloroimidazo[1,5-a]pyrazin-3-yl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 140853425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).