3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide

C24H26N8O3S — CID 90072971

IUPAC3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCn1c(SC2=COC(c3ccccc3-c3ccn[nH]3)O2)nc2c(N)ncnc21
InChIInChI=1S/C24H26N8O3S/c1-24(2,3)30-17(33)9-11-32-21-19(20(25)26-13-27-21)29-23(32)36-18-12-34-22(35-18)15-7-5-4-6-14(15)16-8-10-28-31-16/h4-8,10,12-13,22H,9,11H2,1-3H3,(H,28,31)(H,30,33)(H2,25,26,27)
InChIKeyOCHMTTDIYYDCGK-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.74
Rot. Bonds7

About 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide

3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide (PubChem CID 90072971) has the molecular formula C24H26N8O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide
PubChem CID90072971
Molecular FormulaC24H26N8O3S
Molecular Weight506.59 g/mol
Exact Mass506.18
IUPAC Name3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCn1c(SC2=COC(c3ccccc3-c3ccn[nH]3)O2)nc2c(N)ncnc21
InChIInChI=1S/C24H26N8O3S/c1-24(2,3)30-17(33)9-11-32-21-19(20(25)26-13-27-21)29-23(32)36-18-12-34-22(35-18)15-7-5-4-6-14(15)16-8-10-28-31-16/h4-8,10,12-13,22H,9,11H2,1-3H3,(H,28,31)(H,30,33)(H2,25,26,27)
InChIKeyOCHMTTDIYYDCGK-UHFFFAOYSA-N
XLogP3.74
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide?
The IUPAC name of 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide (CID 90072971) is 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide?
The canonical SMILES for 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide is CC(C)(C)NC(=O)CCn1c(SC2=COC(c3ccccc3-c3ccn[nH]3)O2)nc2c(N)ncnc21.
What is the InChIKey of 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide?
The InChIKey is OCHMTTDIYYDCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3S/c1-24(2,3)30-17(33)9-11-32-21-19(20(25)26-13-27-21)29-23(32)36-18-12-34-22(35-18)15-7-5-4-6-14(15)16-8-10-28-31-16/h4-8,10,12-13,22H,9,11H2,1-3H3,(H,28,31)(H,30,33)(H2,25,26,27).
What are the key properties of 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide?
3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide has a molecular weight of 506.59 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-tert-butylpropanamide is sourced from PubChem (CID 90072971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).