tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate

C34H37N7O3 — CID 118420794

IUPACtert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](n2cnc3c(NCc4ccccc4)nc(Nc4ccc(Oc5ccccc5)cc4)nc32)C1
InChIInChI=1S/C34H37N7O3/c1-34(2,3)44-33(42)40-20-10-13-26(22-40)41-23-36-29-30(35-21-24-11-6-4-7-12-24)38-32(39-31(29)41)37-25-16-18-28(19-17-25)43-27-14-8-5-9-15-27/h4-9,11-12,14-19,23,26H,10,13,20-22H2,1-3H3,(H2,35,37,38,39)/t26-/m0/s1
InChIKeyZACBUZKHIQFFPD-SANMLTNESA-N
MW591.72 g/mol
LogP7.55
Rot. Bonds8

About tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate (PubChem CID 118420794) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate
PubChem CID118420794
Molecular FormulaC34H37N7O3
Molecular Weight591.72 g/mol
Exact Mass591.30
IUPAC Nametert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](n2cnc3c(NCc4ccccc4)nc(Nc4ccc(Oc5ccccc5)cc4)nc32)C1
InChIInChI=1S/C34H37N7O3/c1-34(2,3)44-33(42)40-20-10-13-26(22-40)41-23-36-29-30(35-21-24-11-6-4-7-12-24)38-32(39-31(29)41)37-25-16-18-28(19-17-25)43-27-14-8-5-9-15-27/h4-9,11-12,14-19,23,26H,10,13,20-22H2,1-3H3,(H2,35,37,38,39)/t26-/m0/s1
InChIKeyZACBUZKHIQFFPD-SANMLTNESA-N
XLogP7.55
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
CID 118420742
1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420694
6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine
CID 123813071
tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate
CID 144937286
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 90194448
tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 118620629
tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90188886
tert-butyl 3-[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 67464003
tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67416831
2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine
CID 123712291

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate (CID 118420794) is tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](n2cnc3c(NCc4ccccc4)nc(Nc4ccc(Oc5ccccc5)cc4)nc32)C1.
What is the InChIKey of tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate?
The InChIKey is ZACBUZKHIQFFPD-SANMLTNESA-N. The full InChI is InChI=1S/C34H37N7O3/c1-34(2,3)44-33(42)40-20-10-13-26(22-40)41-23-36-29-30(35-21-24-11-6-4-7-12-24)38-32(39-31(29)41)37-25-16-18-28(19-17-25)43-27-14-8-5-9-15-27/h4-9,11-12,14-19,23,26H,10,13,20-22H2,1-3H3,(H2,35,37,38,39)/t26-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate has a molecular weight of 591.72 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118420794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).