1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one

C23H27BrN6O2S — CID 143807164

IUPAC1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)CCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C23H27BrN6O2S/c1-2-19(31)29-7-3-14(4-8-29)5-9-30-22-20(21(25)26-13-27-22)28-23(30)33-18-12-17-15(6-10-32-17)11-16(18)24/h11-14H,2-10H2,1H3,(H2,25,26,27)
InChIKeyLTNFGUKHIXXQPC-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.30
Rot. Bonds6

About 1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one

1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one (PubChem CID 143807164) has the molecular formula C23H27BrN6O2S and a molecular weight of 531.48 g/mol. Its IUPAC name is 1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one
PubChem CID143807164
Molecular FormulaC23H27BrN6O2S
Molecular Weight531.48 g/mol
Exact Mass530.11
IUPAC Name1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)CCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C23H27BrN6O2S/c1-2-19(31)29-7-3-14(4-8-29)5-9-30-22-20(21(25)26-13-27-22)28-23(30)33-18-12-17-15(6-10-32-17)11-16(18)24/h11-14H,2-10H2,1H3,(H2,25,26,27)
InChIKeyLTNFGUKHIXXQPC-UHFFFAOYSA-N
XLogP4.30
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one (CID 143807164) is 1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)CCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one?
The InChIKey is LTNFGUKHIXXQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN6O2S/c1-2-19(31)29-7-3-14(4-8-29)5-9-30-22-20(21(25)26-13-27-22)28-23(30)33-18-12-17-15(6-10-32-17)11-16(18)24/h11-14H,2-10H2,1H3,(H2,25,26,27).
What are the key properties of 1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one?
1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one has a molecular weight of 531.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-amino-8-[(5-bromo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 143807164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).