4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one

C24H32N6O2 — CID 59359800

IUPAC4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C1(CC1)C(=O)N2
InChIInChI=1S/C24H32N6O2/c1-2-3-13-32-23-27-20(25)19-21(28-23)30(24(9-10-24)22(31)26-19)16-18-8-6-7-17(14-18)15-29-11-4-5-12-29/h6-8,14H,2-5,9-13,15-16H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyFJNQASORKJGDLW-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.32
Rot. Bonds8

About 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one

4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one (PubChem CID 59359800) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
PubChem CID59359800
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C1(CC1)C(=O)N2
InChIInChI=1S/C24H32N6O2/c1-2-3-13-32-23-27-20(25)19-21(28-23)30(24(9-10-24)22(31)26-19)16-18-8-6-7-17(14-18)15-29-11-4-5-12-29/h6-8,14H,2-5,9-13,15-16H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyFJNQASORKJGDLW-UHFFFAOYSA-N
XLogP3.32
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one (CID 59359800) is 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C1(CC1)C(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one?
The InChIKey is FJNQASORKJGDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-2-3-13-32-23-27-20(25)19-21(28-23)30(24(9-10-24)22(31)26-19)16-18-8-6-7-17(14-18)15-29-11-4-5-12-29/h6-8,14H,2-5,9-13,15-16H2,1H3,(H,26,31)(H2,25,27,28).
What are the key properties of 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one?
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one has a molecular weight of 436.56 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one is sourced from PubChem (CID 59359800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).