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

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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).