5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine

C20H32FN5 — CID 129240062

IUPAC5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCC(C)n1c(C)c(CCCCCN2CCC(F)C2)c2ncnc(N)c21
InChIInChI=1S/C20H32FN5/c1-4-14(2)26-15(3)17(18-19(26)20(22)24-13-23-18)8-6-5-7-10-25-11-9-16(21)12-25/h13-14,16H,4-12H2,1-3H3,(H2,22,23,24)
InChIKeyHXWGVIWQGPMMMQ-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.05
Rot. Bonds8

About 5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine

5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 129240062) has the molecular formula C20H32FN5 and a molecular weight of 361.51 g/mol. Its IUPAC name is 5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID129240062
Molecular FormulaC20H32FN5
Molecular Weight361.51 g/mol
Exact Mass361.26
IUPAC Name5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCC(C)n1c(C)c(CCCCCN2CCC(F)C2)c2ncnc(N)c21
InChIInChI=1S/C20H32FN5/c1-4-14(2)26-15(3)17(18-19(26)20(22)24-13-23-18)8-6-5-7-10-25-11-9-16(21)12-25/h13-14,16H,4-12H2,1-3H3,(H2,22,23,24)
InChIKeyHXWGVIWQGPMMMQ-UHFFFAOYSA-N
XLogP4.05
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 129240062) is 5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine is CCC(C)n1c(C)c(CCCCCN2CCC(F)C2)c2ncnc(N)c21.
What is the InChIKey of 5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is HXWGVIWQGPMMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5/c1-4-14(2)26-15(3)17(18-19(26)20(22)24-13-23-18)8-6-5-7-10-25-11-9-16(21)12-25/h13-14,16H,4-12H2,1-3H3,(H2,22,23,24).
What are the key properties of 5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine?
5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 361.51 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-7-[5-(3-fluoropyrrolidin-1-yl)pentyl]-6-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 129240062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).