8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C22H26N6S — CID 51347044

IUPAC8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)CCC2
InChIInChI=1S/C22H26N6S/c1-4-15-11-16-7-5-8-17(16)12-18(15)29-22-27-19-20(23)25-13-26-21(19)28(22)10-6-9-24-14(2)3/h1,11-14,24H,5-10H2,2-3H3,(H2,23,25,26)
InChIKeyPBADZXDQQDMYCL-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.42
Rot. Bonds7

About 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 51347044) has the molecular formula C22H26N6S and a molecular weight of 406.56 g/mol. Its IUPAC name is 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID51347044
Molecular FormulaC22H26N6S
Molecular Weight406.56 g/mol
Exact Mass406.19
IUPAC Name8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)CCC2
InChIInChI=1S/C22H26N6S/c1-4-15-11-16-7-5-8-17(16)12-18(15)29-22-27-19-20(23)25-13-26-21(19)28(22)10-6-9-24-14(2)3/h1,11-14,24H,5-10H2,2-3H3,(H2,23,25,26)
InChIKeyPBADZXDQQDMYCL-UHFFFAOYSA-N
XLogP3.42
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 51347044) is 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)CCC2.
What is the InChIKey of 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is PBADZXDQQDMYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6S/c1-4-15-11-16-7-5-8-17(16)12-18(15)29-22-27-19-20(23)25-13-26-21(19)28(22)10-6-9-24-14(2)3/h1,11-14,24H,5-10H2,2-3H3,(H2,23,25,26).
What are the key properties of 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 406.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 51347044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).