tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate

C18H22N6O4 — CID 129249546

IUPACtert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate
SMILESCn1c(=O)[nH]c(=O)c2[nH]c([C@@H](Cc3ccccn3)NC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C18H22N6O4/c1-18(2,3)28-17(27)20-11(9-10-7-5-6-8-19-10)13-21-12-14(22-13)24(4)16(26)23-15(12)25/h5-8,11H,9H2,1-4H3,(H,20,27)(H,21,22)(H,23,25,26)/t11-/m1/s1
InChIKeyRYRDBKMPFGKZPG-LLVKDONJSA-N
MW386.41 g/mol
LogP1.15
Rot. Bonds4

About tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate

tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate (PubChem CID 129249546) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate
PubChem CID129249546
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Nametert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate
SMILESCn1c(=O)[nH]c(=O)c2[nH]c([C@@H](Cc3ccccn3)NC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C18H22N6O4/c1-18(2,3)28-17(27)20-11(9-10-7-5-6-8-19-10)13-21-12-14(22-13)24(4)16(26)23-15(12)25/h5-8,11H,9H2,1-4H3,(H,20,27)(H,21,22)(H,23,25,26)/t11-/m1/s1
InChIKeyRYRDBKMPFGKZPG-LLVKDONJSA-N
XLogP1.15
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 129250162
tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate
CID 129269697
tert-butyl N-[(1R)-1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]carbamate
CID 59438755
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 59799807
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-pyridin-2-ylpropanamide
CID 47840262
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
CID 71580563
tert-butyl N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 14774478
tert-butyl N-[1-(2-fluorophenyl)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate
CID 77156771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate (CID 129249546) is tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate is Cn1c(=O)[nH]c(=O)c2[nH]c([C@@H](Cc3ccccn3)NC(=O)OC(C)(C)C)nc21.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate?
The InChIKey is RYRDBKMPFGKZPG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-18(2,3)28-17(27)20-11(9-10-7-5-6-8-19-10)13-21-12-14(22-13)24(4)16(26)23-15(12)25/h5-8,11H,9H2,1-4H3,(H,20,27)(H,21,22)(H,23,25,26)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate?
tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate has a molecular weight of 386.41 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate is sourced from PubChem (CID 129249546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).