4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide

C20H29N9O2 — CID 11597103

IUPAC4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)CCCn2cnc3c(N)ncnc32)cn1C
InChIInChI=1S/C20H29N9O2/c1-27(2)8-5-7-22-20(31)15-10-14(11-28(15)3)26-16(30)6-4-9-29-13-25-17-18(21)23-12-24-19(17)29/h10-13H,4-9H2,1-3H3,(H,22,31)(H,26,30)(H2,21,23,24)
InChIKeyLLSUSRATYXLKOI-UHFFFAOYSA-N
MW427.51 g/mol
LogP0.85
Rot. Bonds10

About 4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide

4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 11597103) has the molecular formula C20H29N9O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
PubChem CID11597103
Molecular FormulaC20H29N9O2
Molecular Weight427.51 g/mol
Exact Mass427.24
IUPAC Name4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)CCCn2cnc3c(N)ncnc32)cn1C
InChIInChI=1S/C20H29N9O2/c1-27(2)8-5-7-22-20(31)15-10-14(11-28(15)3)26-16(30)6-4-9-29-13-25-17-18(21)23-12-24-19(17)29/h10-13H,4-9H2,1-3H3,(H,22,31)(H,26,30)(H2,21,23,24)
InChIKeyLLSUSRATYXLKOI-UHFFFAOYSA-N
XLogP0.85
TPSA135.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide (CID 11597103) is 4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)CCCn2cnc3c(N)ncnc32)cn1C.
What is the InChIKey of 4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is LLSUSRATYXLKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N9O2/c1-27(2)8-5-7-22-20(31)15-10-14(11-28(15)3)26-16(30)6-4-9-29-13-25-17-18(21)23-12-24-19(17)29/h10-13H,4-9H2,1-3H3,(H,22,31)(H,26,30)(H2,21,23,24).
What are the key properties of 4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide?
4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 0.85, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 11597103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).