N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C26H34N8OS — CID 117079923

IUPACN-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2-c1ccsc1)C(C)C
InChIInChI=1S/C26H34N8OS/c1-18(2)33(19(3)4)9-8-27-25-23-26(34(17-29-23)21-7-14-36-16-21)31-24(30-25)20-5-6-22(28-15-20)32-10-12-35-13-11-32/h5-7,14-19H,8-13H2,1-4H3,(H,27,30,31)
InChIKeyYNWGMWGRMIPWRT-UHFFFAOYSA-N
MW506.68 g/mol
LogP4.31
Rot. Bonds9

About N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117079923) has the molecular formula C26H34N8OS and a molecular weight of 506.68 g/mol. Its IUPAC name is N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID117079923
Molecular FormulaC26H34N8OS
Molecular Weight506.68 g/mol
Exact Mass506.26
IUPAC NameN-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2-c1ccsc1)C(C)C
InChIInChI=1S/C26H34N8OS/c1-18(2)33(19(3)4)9-8-27-25-23-26(34(17-29-23)21-7-14-36-16-21)31-24(30-25)20-5-6-22(28-15-20)32-10-12-35-13-11-32/h5-7,14-19H,8-13H2,1-4H3,(H,27,30,31)
InChIKeyYNWGMWGRMIPWRT-UHFFFAOYSA-N
XLogP4.31
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117079923) is N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2-c1ccsc1)C(C)C.
What is the InChIKey of N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is YNWGMWGRMIPWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8OS/c1-18(2)33(19(3)4)9-8-27-25-23-26(34(17-29-23)21-7-14-36-16-21)31-24(30-25)20-5-6-22(28-15-20)32-10-12-35-13-11-32/h5-7,14-19H,8-13H2,1-4H3,(H,27,30,31).
What are the key properties of N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 506.68 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117079923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).