tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate

C14H20N6O3 — CID 44600958

IUPACtert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate
SMILESCN(CCC(=O)Nc1ncnc2nc[nH]c12)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N6O3/c1-14(2,3)23-13(22)20(4)6-5-9(21)19-12-10-11(16-7-15-10)17-8-18-12/h7-8H,5-6H2,1-4H3,(H2,15,16,17,18,19,21)
InChIKeySITZINCUSISUOY-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.55
Rot. Bonds4

About tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate

tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate (PubChem CID 44600958) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate
PubChem CID44600958
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Nametert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate
SMILESCN(CCC(=O)Nc1ncnc2nc[nH]c12)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N6O3/c1-14(2,3)23-13(22)20(4)6-5-9(21)19-12-10-11(16-7-15-10)17-8-18-12/h7-8H,5-6H2,1-4H3,(H2,15,16,17,18,19,21)
InChIKeySITZINCUSISUOY-UHFFFAOYSA-N
XLogP1.55
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-methyl-N-(7H-purin-6-ylamino)carbamate
CID 155175250
3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride
CID 67008467
4-amino-N-(7H-purin-6-yl)butanamide;hydrochloride
CID 67008573
(4R)-4-(4-methylphenyl)-N-(7H-purin-6-yl)pentanamide
CID 7073143
4-methyl-2-(2-methylbutan-2-yl)-N-(7H-purin-6-yl)hexanamide
CID 70962567
1-hydroxy-1-pentyl-3-(7H-purin-6-yl)urea
CID 175389383
2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride
CID 67008624
2-[(7H-purin-6-ylamino)methyl]butanoic acid
CID 65226734
N-(2,2-dimethoxypropyl)-7H-purin-6-amine
CID 139625079
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate (CID 44600958) is tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate is CN(CCC(=O)Nc1ncnc2nc[nH]c12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate?
The InChIKey is SITZINCUSISUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-14(2,3)23-13(22)20(4)6-5-9(21)19-12-10-11(16-7-15-10)17-8-18-12/h7-8H,5-6H2,1-4H3,(H2,15,16,17,18,19,21).
What are the key properties of tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate?
tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate has a molecular weight of 320.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate is sourced from PubChem (CID 44600958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).