tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate

C23H35N7O2 — CID 70286781

IUPACtert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate
SMILESCCCCCC(C)n1cnc2c(N(NC(=O)OC(C)(C)C)C3CCCC3)nc(C#N)nc21
InChIInChI=1S/C23H35N7O2/c1-6-7-8-11-16(2)29-15-25-19-20(29)26-18(14-24)27-21(19)30(17-12-9-10-13-17)28-22(31)32-23(3,4)5/h15-17H,6-13H2,1-5H3,(H,28,31)
InChIKeyBXTWPECIEATWJY-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.03
Rot. Bonds8

About tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate

tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate (PubChem CID 70286781) has the molecular formula C23H35N7O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate
PubChem CID70286781
Molecular FormulaC23H35N7O2
Molecular Weight441.58 g/mol
Exact Mass441.29
IUPAC Nametert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate
SMILESCCCCCC(C)n1cnc2c(N(NC(=O)OC(C)(C)C)C3CCCC3)nc(C#N)nc21
InChIInChI=1S/C23H35N7O2/c1-6-7-8-11-16(2)29-15-25-19-20(29)26-18(14-24)27-21(19)30(17-12-9-10-13-17)28-22(31)32-23(3,4)5/h15-17H,6-13H2,1-5H3,(H,28,31)
InChIKeyBXTWPECIEATWJY-UHFFFAOYSA-N
XLogP5.03
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate
CID 70283023
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate
CID 46915373
N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid
CID 68594430
tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate
CID 59290944
N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68595056
tert-butyl N-[cyclohexyl-[2-methylsulfanyl-5-(2-oxoethyl)pyrimidin-4-yl]amino]carbamate
CID 143260392
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68536477
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
CID 11666893
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate
CID 46914474
tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
CID 107249375
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate?
The IUPAC name of tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate (CID 70286781) is tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate is CCCCCC(C)n1cnc2c(N(NC(=O)OC(C)(C)C)C3CCCC3)nc(C#N)nc21.
What is the InChIKey of tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate?
The InChIKey is BXTWPECIEATWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O2/c1-6-7-8-11-16(2)29-15-25-19-20(29)26-18(14-24)27-21(19)30(17-12-9-10-13-17)28-22(31)32-23(3,4)5/h15-17H,6-13H2,1-5H3,(H,28,31).
What are the key properties of tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate?
tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate has a molecular weight of 441.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate is sourced from PubChem (CID 70286781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).