tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate

C17H25ClN6O2 — CID 59290944

IUPACtert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate
SMILESCn1cnc2c(N(CC3CCCC3)NC(=O)OC(C)(C)C)nc(Cl)nc21
InChIInChI=1S/C17H25ClN6O2/c1-17(2,3)26-16(25)22-24(9-11-7-5-6-8-11)14-12-13(20-15(18)21-14)23(4)10-19-12/h10-11H,5-9H2,1-4H3,(H,22,25)
InChIKeyNDYCWNQOTMDNDF-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate

tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate (PubChem CID 59290944) has the molecular formula C17H25ClN6O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate
PubChem CID59290944
Molecular FormulaC17H25ClN6O2
Molecular Weight380.88 g/mol
Exact Mass380.17
IUPAC Nametert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate
SMILESCn1cnc2c(N(CC3CCCC3)NC(=O)OC(C)(C)C)nc(Cl)nc21
InChIInChI=1S/C17H25ClN6O2/c1-17(2,3)26-16(25)22-24(9-11-7-5-6-8-11)14-12-13(20-15(18)21-14)23(4)10-19-12/h10-11H,5-9H2,1-4H3,(H,22,25)
InChIKeyNDYCWNQOTMDNDF-UHFFFAOYSA-N
XLogP3.45
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915386
tert-butyl N-[2-chloro-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135194334
tert-butyl N-[[3-(6-chloro-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclobutyl]methyl]carbamate
CID 165171947
tert-butyl N-[[2-amino-9-[4-(dimethylamino)piperidine-1-carbonyl]purin-6-yl]-cyclopentylamino]carbamate
CID 70283023
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 58285323
tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915218
tert-butyl N-[(2-cyano-9-heptan-2-ylpurin-6-yl)-cyclopentylamino]carbamate
CID 70286781
tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate
CID 123773670
[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
CID 135156838
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate (CID 59290944) is tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate is Cn1cnc2c(N(CC3CCCC3)NC(=O)OC(C)(C)C)nc(Cl)nc21.
What is the InChIKey of tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate?
The InChIKey is NDYCWNQOTMDNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6O2/c1-17(2,3)26-16(25)22-24(9-11-7-5-6-8-11)14-12-13(20-15(18)21-14)23(4)10-19-12/h10-11H,5-9H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate?
tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate has a molecular weight of 380.88 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-9-methylpurin-6-yl)-(cyclopentylmethyl)amino]carbamate is sourced from PubChem (CID 59290944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).