tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate

C28H37BrN6O4 — CID 71118101

IUPACtert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)nc3c2ncn3C2CCCCO2)cc1Br
InChIInChI=1S/C28H37BrN6O4/c1-28(2,3)39-27(36)34-12-10-18(11-13-34)16-30-26-32-23(19-8-9-21(37-4)20(29)15-19)24-25(33-26)35(17-31-24)22-7-5-6-14-38-22/h8-9,15,17-18,22H,5-7,10-14,16H2,1-4H3,(H,30,32,33)
InChIKeySBBQBMAUBYNMCB-UHFFFAOYSA-N
MW601.55 g/mol
LogP6.02
Rot. Bonds6

About tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 71118101) has the molecular formula C28H37BrN6O4 and a molecular weight of 601.55 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID71118101
Molecular FormulaC28H37BrN6O4
Molecular Weight601.55 g/mol
Exact Mass600.21
IUPAC Nametert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)nc3c2ncn3C2CCCCO2)cc1Br
InChIInChI=1S/C28H37BrN6O4/c1-28(2,3)39-27(36)34-12-10-18(11-13-34)16-30-26-32-23(19-8-9-21(37-4)20(29)15-19)24-25(33-26)35(17-31-24)22-7-5-6-14-38-22/h8-9,15,17-18,22H,5-7,10-14,16H2,1-4H3,(H,30,32,33)
InChIKeySBBQBMAUBYNMCB-UHFFFAOYSA-N
XLogP6.02
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 89287964
CID 89304379
CID 89304379
tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate
CID 123679986
tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 89288007
tert-butyl N-[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-4-yl]carbamate
CID 71135850
tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
CID 71117560
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 146251095
tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
CID 162517315
[3-[9-(oxan-2-yl)-2-(4-sulfamoylanilino)purin-6-yl]phenyl]methyl carbamate
CID 175251273
[1-[6-(4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]piperidin-2-yl]methanol
CID 71119321
6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine
CID 10811780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 71118101) is tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate is COc1ccc(-c2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)nc3c2ncn3C2CCCCO2)cc1Br.
What is the InChIKey of tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is SBBQBMAUBYNMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN6O4/c1-28(2,3)39-27(36)34-12-10-18(11-13-34)16-30-26-32-23(19-8-9-21(37-4)20(29)15-19)24-25(33-26)35(17-31-24)22-7-5-6-14-38-22/h8-9,15,17-18,22H,5-7,10-14,16H2,1-4H3,(H,30,32,33).
What are the key properties of tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 601.55 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71118101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).