1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

C27H29ClN6O4 — CID 51347790

IUPAC1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2c(Cc3cc4c(cc3-c3ccc(C)o3)OCO4)nc3c(N)nc(Cl)nc32)CC1
InChIInChI=1S/C27H29ClN6O4/c1-15-3-4-20(38-15)19-13-22-21(36-14-37-22)11-18(19)12-23-30-24-25(29)31-27(28)32-26(24)34(23)10-7-17-5-8-33(9-6-17)16(2)35/h3-4,11,13,17H,5-10,12,14H2,1-2H3,(H2,29,31,32)
InChIKeyKSAUQWQSNSZFKD-UHFFFAOYSA-N
MW537.02 g/mol
LogP4.60
Rot. Bonds6

About 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 51347790) has the molecular formula C27H29ClN6O4 and a molecular weight of 537.02 g/mol. Its IUPAC name is 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID51347790
Molecular FormulaC27H29ClN6O4
Molecular Weight537.02 g/mol
Exact Mass536.19
IUPAC Name1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2c(Cc3cc4c(cc3-c3ccc(C)o3)OCO4)nc3c(N)nc(Cl)nc32)CC1
InChIInChI=1S/C27H29ClN6O4/c1-15-3-4-20(38-15)19-13-22-21(36-14-37-22)11-18(19)12-23-30-24-25(29)31-27(28)32-26(24)34(23)10-7-17-5-8-33(9-6-17)16(2)35/h3-4,11,13,17H,5-10,12,14H2,1-2H3,(H2,29,31,32)
InChIKeyKSAUQWQSNSZFKD-UHFFFAOYSA-N
XLogP4.60
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 51347790) is 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCn2c(Cc3cc4c(cc3-c3ccc(C)o3)OCO4)nc3c(N)nc(Cl)nc32)CC1.
What is the InChIKey of 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is KSAUQWQSNSZFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O4/c1-15-3-4-20(38-15)19-13-22-21(36-14-37-22)11-18(19)12-23-30-24-25(29)31-27(28)32-26(24)34(23)10-7-17-5-8-33(9-6-17)16(2)35/h3-4,11,13,17H,5-10,12,14H2,1-2H3,(H2,29,31,32).
What are the key properties of 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 537.02 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-amino-2-chloro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 51347790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).