tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate

C23H37N9O3 — CID 70283023

IUPACtert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate
SMILESCN(C)C1CCN(C(=O)n2cnc3c(N(NC(=O)OC(C)(C)C)C4CCCC4)nc(N)nc32)CC1
InChIInChI=1S/C23H37N9O3/c1-23(2,3)35-21(33)28-32(16-8-6-7-9-16)19-17-18(26-20(24)27-19)31(14-25-17)22(34)30-12-10-15(11-13-30)29(4)5/h14-16H,6-13H2,1-5H3,(H,28,33)(H2,24,26,27)
InChIKeySBXMDIWXDZYZQI-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate

tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate (PubChem CID 70283023) has the molecular formula C23H37N9O3 and a molecular weight of 487.61 g/mol. Its IUPAC name is tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate
PubChem CID70283023
Molecular FormulaC23H37N9O3
Molecular Weight487.61 g/mol
Exact Mass487.30
IUPAC Nametert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate
SMILESCN(C)C1CCN(C(=O)n2cnc3c(N(NC(=O)OC(C)(C)C)C4CCCC4)nc(N)nc32)CC1
InChIInChI=1S/C23H37N9O3/c1-23(2,3)35-21(33)28-32(16-8-6-7-9-16)19-17-18(26-20(24)27-19)31(14-25-17)22(34)30-12-10-15(11-13-30)29(4)5/h14-16H,6-13H2,1-5H3,(H,28,33)(H2,24,26,27)
InChIKeySBXMDIWXDZYZQI-UHFFFAOYSA-N
XLogP2.59
TPSA134.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate
CID 70286781
N'-[2-amino-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 70286825
[[[2-cyano-9-(4-methylpiperazine-1-carbonyl)purin-6-yl]-cyclohexylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2,2-trifluoroacetate
CID 87509884
tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate
CID 59290944
tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate
CID 143260392
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
tert-butyl 4-(2-aminopurin-9-yl)piperidine-1-carboxylate
CID 11381565
tert-butyl 4-[methyl-[3-(methylamino)quinoxalin-2-yl]amino]piperidine-1-carboxylate
CID 71648017
tert-butyl N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamate
CID 46318296
tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
CID 25255762
tert-butyl N-[[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133397090
benzyl N-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamate
CID 178100467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate?
The IUPAC name of tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate (CID 70283023) is tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate?
The canonical SMILES for tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate is CN(C)C1CCN(C(=O)n2cnc3c(N(NC(=O)OC(C)(C)C)C4CCCC4)nc(N)nc32)CC1.
What is the InChIKey of tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate?
The InChIKey is SBXMDIWXDZYZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N9O3/c1-23(2,3)35-21(33)28-32(16-8-6-7-9-16)19-17-18(26-20(24)27-19)31(14-25-17)22(34)30-12-10-15(11-13-30)29(4)5/h14-16H,6-13H2,1-5H3,(H,28,33)(H2,24,26,27).
What are the key properties of tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate?
tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate has a molecular weight of 487.61 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate is sourced from PubChem (CID 70283023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).