tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C26H36N8O4 — CID 58865854

IUPACtert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2nc3ncnc(Nc4ccccc4)c3[nH]2)C1
InChIInChI=1S/C26H36N8O4/c1-25(2,3)37-23(35)30-17-12-18(31-24(36)38-26(4,5)6)14-34(13-17)22-32-19-20(27-15-28-21(19)33-22)29-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3,(H,30,35)(H,31,36)(H2,27,28,29,32,33)
InChIKeyBSOZSCHUPKBPQE-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 58865854) has the molecular formula C26H36N8O4 and a molecular weight of 524.63 g/mol. Its IUPAC name is tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID58865854
Molecular FormulaC26H36N8O4
Molecular Weight524.63 g/mol
Exact Mass524.29
IUPAC Nametert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2nc3ncnc(Nc4ccccc4)c3[nH]2)C1
InChIInChI=1S/C26H36N8O4/c1-25(2,3)37-23(35)30-17-12-18(31-24(36)38-26(4,5)6)14-34(13-17)22-32-19-20(27-15-28-21(19)33-22)29-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3,(H,30,35)(H,31,36)(H2,27,28,29,32,33)
InChIKeyBSOZSCHUPKBPQE-UHFFFAOYSA-N
XLogP4.09
TPSA146.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 58865854) is tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2nc3ncnc(Nc4ccccc4)c3[nH]2)C1.
What is the InChIKey of tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is BSOZSCHUPKBPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O4/c1-25(2,3)37-23(35)30-17-12-18(31-24(36)38-26(4,5)6)14-34(13-17)22-32-19-20(27-15-28-21(19)33-22)29-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3,(H,30,35)(H,31,36)(H2,27,28,29,32,33).
What are the key properties of tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 524.63 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 58865854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).