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

C23H22N8O3S — CID 90072890

IUPAC3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
SMILESNc1ncnc2c1nc(SC1=COC(c3ccccc3-c3ccn[nH]3)O1)n2CCC(=O)NC1CC1
InChIInChI=1S/C23H22N8O3S/c24-20-19-21(26-12-25-20)31(10-8-17(32)28-13-5-6-13)23(29-19)35-18-11-33-22(34-18)15-4-2-1-3-14(15)16-7-9-27-30-16/h1-4,7,9,11-13,22H,5-6,8,10H2,(H,27,30)(H,28,32)(H2,24,25,26)
InChIKeyWMJSNXGQQPVDNP-UHFFFAOYSA-N
MW490.55 g/mol
LogP3.10
Rot. Bonds8

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

3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide (PubChem CID 90072890) has the molecular formula C23H22N8O3S and a molecular weight of 490.55 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-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
PubChem CID90072890
Molecular FormulaC23H22N8O3S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC Name3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
SMILESNc1ncnc2c1nc(SC1=COC(c3ccccc3-c3ccn[nH]3)O1)n2CCC(=O)NC1CC1
InChIInChI=1S/C23H22N8O3S/c24-20-19-21(26-12-25-20)31(10-8-17(32)28-13-5-6-13)23(29-19)35-18-11-33-22(34-18)15-4-2-1-3-14(15)16-7-9-27-30-16/h1-4,7,9,11-13,22H,5-6,8,10H2,(H,27,30)(H,28,32)(H2,24,25,26)
InChIKeyWMJSNXGQQPVDNP-UHFFFAOYSA-N
XLogP3.10
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.10
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-cyclopropylpropanamide?
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-cyclopropylpropanamide (CID 90072890) is 3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide.
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-cyclopropylpropanamide?
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-cyclopropylpropanamide is Nc1ncnc2c1nc(SC1=COC(c3ccccc3-c3ccn[nH]3)O1)n2CCC(=O)NC1CC1.
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-cyclopropylpropanamide?
The InChIKey is WMJSNXGQQPVDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3S/c24-20-19-21(26-12-25-20)31(10-8-17(32)28-13-5-6-13)23(29-19)35-18-11-33-22(34-18)15-4-2-1-3-14(15)16-7-9-27-30-16/h1-4,7,9,11-13,22H,5-6,8,10H2,(H,27,30)(H,28,32)(H2,24,25,26).
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-cyclopropylpropanamide?
3-[6-amino-8-[[2-[2-(1H-pyrazol-5-yl)phenyl]-1,3-dioxol-4-yl]sulfanyl]purin-9-yl]-N-cyclopropylpropanamide has a molecular weight of 490.55 g/mol, XLogP of 3.10, 8 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-cyclopropylpropanamide is sourced from PubChem (CID 90072890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).