6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one

C21H29N7O3 — CID 170741780

IUPAC6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(N)CC4)cc3OC)c2n1
InChIInChI=1S/C21H29N7O3/c1-3-31-20-25-18(23)17-19(26-20)28(21(29)24-17)12-14-5-4-13(10-16(14)30-2)11-27-8-6-15(22)7-9-27/h4-5,10,15H,3,6-9,11-12,22H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyXQEYBARCRMFKHP-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.08
Rot. Bonds7

About 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one

6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one (PubChem CID 170741780) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
PubChem CID170741780
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(N)CC4)cc3OC)c2n1
InChIInChI=1S/C21H29N7O3/c1-3-31-20-25-18(23)17-19(26-20)28(21(29)24-17)12-14-5-4-13(10-16(14)30-2)11-27-8-6-15(22)7-9-27/h4-5,10,15H,3,6-9,11-12,22H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyXQEYBARCRMFKHP-UHFFFAOYSA-N
XLogP1.08
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one with MolForge

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Related Compounds

2-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 170741751
6-amino-9-[[4-[(4-aminobutylamino)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741740
6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
CID 142784096
2-[(2S)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
CID 170741809
ethyl N-[4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methylamino]butyl]carbamate
CID 176767198
4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide
CID 162390747
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-2-[2-[4-[[4-[(6-amino-2-iodo-8-oxo-7H-purin-9-yl)methyl]-3-methoxyphenyl]methyl]piperazin-2-yl]ethoxy]-9-[[4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxyphenyl]methyl]-7H-purin-8-one
CID 170741756
6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 25071771
methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate
CID 178057860
6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline
CID 165101084

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one (CID 170741780) is 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one is CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(N)CC4)cc3OC)c2n1.
What is the InChIKey of 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one?
The InChIKey is XQEYBARCRMFKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-3-31-20-25-18(23)17-19(26-20)28(21(29)24-17)12-14-5-4-13(10-16(14)30-2)11-27-8-6-15(22)7-9-27/h4-5,10,15H,3,6-9,11-12,22H2,1-2H3,(H,24,29)(H2,23,25,26).
What are the key properties of 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one?
6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one has a molecular weight of 427.51 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one is sourced from PubChem (CID 170741780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).