6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine

C20H14N8O2S — CID 117093760

IUPAC6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1cnc(Nc2nc(Nc3ccc4c(c3)OCO4)c3ncn(-c4ccsc4)c3n2)cn1
InChIInChI=1S/C20H14N8O2S/c1-2-14-15(30-11-29-14)7-12(1)24-18-17-19(28(10-23-17)13-3-6-31-9-13)27-20(26-18)25-16-8-21-4-5-22-16/h1-10H,11H2,(H2,22,24,25,26,27)
InChIKeyNAIVCEPGBKAFCI-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.88
Rot. Bonds5

About 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine

6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117093760) has the molecular formula C20H14N8O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117093760
Molecular FormulaC20H14N8O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
SMILESc1cnc(Nc2nc(Nc3ccc4c(c3)OCO4)c3ncn(-c4ccsc4)c3n2)cn1
InChIInChI=1S/C20H14N8O2S/c1-2-14-15(30-11-29-14)7-12(1)24-18-17-19(28(10-23-17)13-3-6-31-9-13)27-20(26-18)25-16-8-21-4-5-22-16/h1-10H,11H2,(H2,22,24,25,26,27)
InChIKeyNAIVCEPGBKAFCI-UHFFFAOYSA-N
XLogP3.88
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117081222
2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093832
N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117080227
2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117079553
6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080377
6-N-(1,3-benzodioxol-5-yl)-2-N-isoquinolin-1-yl-9-propan-2-ylpurine-2,6-diamine
CID 117087214
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117084059
6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089840
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine (CID 117093760) is 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine is c1cnc(Nc2nc(Nc3ccc4c(c3)OCO4)c3ncn(-c4ccsc4)c3n2)cn1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is NAIVCEPGBKAFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N8O2S/c1-2-14-15(30-11-29-14)7-12(1)24-18-17-19(28(10-23-17)13-3-6-31-9-13)27-20(26-18)25-16-8-21-4-5-22-16/h1-10H,11H2,(H2,22,24,25,26,27).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 430.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117093760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).