3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide

C21H25FN6O2S2 — CID 167039751

IUPAC3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide
SMILESCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCS(=O)(=O)NC1CC1)C(F)CC2
InChIInChI=1S/C21H25FN6O2S2/c1-12-9-13-3-6-16(22)15(13)10-17(12)31-21-26-18-19(23)24-11-25-20(18)28(21)7-2-8-32(29,30)27-14-4-5-14/h9-11,14,16,27H,2-8H2,1H3,(H2,23,24,25)
InChIKeyOQZFSMJZPHHJLL-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.30
Rot. Bonds8

About 3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide

3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide (PubChem CID 167039751) has the molecular formula C21H25FN6O2S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide
PubChem CID167039751
Molecular FormulaC21H25FN6O2S2
Molecular Weight476.60 g/mol
Exact Mass476.15
IUPAC Name3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide
SMILESCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCS(=O)(=O)NC1CC1)C(F)CC2
InChIInChI=1S/C21H25FN6O2S2/c1-12-9-13-3-6-16(22)15(13)10-17(12)31-21-26-18-19(23)24-11-25-20(18)28(21)7-2-8-32(29,30)27-14-4-5-14/h9-11,14,16,27H,2-8H2,1H3,(H2,23,24,25)
InChIKeyOQZFSMJZPHHJLL-UHFFFAOYSA-N
XLogP3.30
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide?
The IUPAC name of 3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide (CID 167039751) is 3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide.
What is the SMILES notation for 3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide?
The canonical SMILES for 3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide is Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCS(=O)(=O)NC1CC1)C(F)CC2.
What is the InChIKey of 3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide?
The InChIKey is OQZFSMJZPHHJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2S2/c1-12-9-13-3-6-16(22)15(13)10-17(12)31-21-26-18-19(23)24-11-25-20(18)28(21)7-2-8-32(29,30)27-14-4-5-14/h9-11,14,16,27H,2-8H2,1H3,(H2,23,24,25).
What are the key properties of 3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide?
3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide has a molecular weight of 476.60 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[(3-fluoro-6-methyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropane-1-sulfonamide is sourced from PubChem (CID 167039751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).