6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine

C21H29N9S — CID 117091451

IUPAC6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESCC(C)N(CCNc1nc(Nc2ccnn2C)nc2c1ncn2-c1ccsc1)C(C)C
InChIInChI=1S/C21H29N9S/c1-14(2)29(15(3)4)10-9-22-19-18-20(30(13-23-18)16-7-11-31-12-16)27-21(26-19)25-17-6-8-24-28(17)5/h6-8,11-15H,9-10H2,1-5H3,(H2,22,25,26,27)
InChIKeyVVZXZJMCWXZAOR-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.88
Rot. Bonds9

About 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine

6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine (PubChem CID 117091451) has the molecular formula C21H29N9S and a molecular weight of 439.59 g/mol. Its IUPAC name is 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine
PubChem CID117091451
Molecular FormulaC21H29N9S
Molecular Weight439.59 g/mol
Exact Mass439.23
IUPAC Name6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine
SMILESCC(C)N(CCNc1nc(Nc2ccnn2C)nc2c1ncn2-c1ccsc1)C(C)C
InChIInChI=1S/C21H29N9S/c1-14(2)29(15(3)4)10-9-22-19-18-20(30(13-23-18)16-7-11-31-12-16)27-21(26-19)25-17-6-8-24-28(17)5/h6-8,11-15H,9-10H2,1-5H3,(H2,22,25,26,27)
InChIKeyVVZXZJMCWXZAOR-UHFFFAOYSA-N
XLogP3.88
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine?
The IUPAC name of 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine (CID 117091451) is 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine is CC(C)N(CCNc1nc(Nc2ccnn2C)nc2c1ncn2-c1ccsc1)C(C)C.
What is the InChIKey of 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine?
The InChIKey is VVZXZJMCWXZAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9S/c1-14(2)29(15(3)4)10-9-22-19-18-20(30(13-23-18)16-7-11-31-12-16)27-21(26-19)25-17-6-8-24-28(17)5/h6-8,11-15H,9-10H2,1-5H3,(H2,22,25,26,27).
What are the key properties of 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine?
6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine has a molecular weight of 439.59 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-(2-methylpyrazol-3-yl)-9-thiophen-3-ylpurine-2,6-diamine is sourced from PubChem (CID 117091451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).