N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide

C22H26N6OS — CID 167039666

IUPACN-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide
SMILESCCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNC(=O)C1CC1)CCC2
InChIInChI=1S/C22H26N6OS/c1-2-13-10-15-4-3-5-16(15)11-17(13)30-22-27-18-19(23)25-12-26-20(18)28(22)9-8-24-21(29)14-6-7-14/h10-12,14H,2-9H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyOXDLLPUUCOHURS-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.14
Rot. Bonds7

About N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide

N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide (PubChem CID 167039666) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide
PubChem CID167039666
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC NameN-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide
SMILESCCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNC(=O)C1CC1)CCC2
InChIInChI=1S/C22H26N6OS/c1-2-13-10-15-4-3-5-16(15)11-17(13)30-22-27-18-19(23)25-12-26-20(18)28(22)9-8-24-21(29)14-6-7-14/h10-12,14H,2-9H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyOXDLLPUUCOHURS-UHFFFAOYSA-N
XLogP3.14
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide (CID 167039666) is N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide is CCc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCNC(=O)C1CC1)CCC2.
What is the InChIKey of N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is OXDLLPUUCOHURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-2-13-10-15-4-3-5-16(15)11-17(13)30-22-27-18-19(23)25-12-26-20(18)28(22)9-8-24-21(29)14-6-7-14/h10-12,14H,2-9H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide?
N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 422.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 167039666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).