4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione

C22H29N7O2 — CID 46240841

IUPAC4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
SMILESCCCCNc1nc(N)c2[nH]c(=O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C22H29N7O2/c1-2-3-9-24-22-26-18(23)17-19(27-22)29(21(31)20(30)25-17)14-16-8-6-7-15(12-16)13-28-10-4-5-11-28/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,25,30)(H3,23,24,26,27)
InChIKeyAAYJQJVMHLANLT-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.92
Rot. Bonds8

About 4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione

4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione (PubChem CID 46240841) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
PubChem CID46240841
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
SMILESCCCCNc1nc(N)c2[nH]c(=O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C22H29N7O2/c1-2-3-9-24-22-26-18(23)17-19(27-22)29(21(31)20(30)25-17)14-16-8-6-7-15(12-16)13-28-10-4-5-11-28/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,25,30)(H3,23,24,26,27)
InChIKeyAAYJQJVMHLANLT-UHFFFAOYSA-N
XLogP1.92
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Vesatolimod
CID 46241268
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CID 9818270
2-(2-Methoxyethoxy)-6-(Methylamino)-9-(Phenylmethyl)-7h-Purin-8-One
CID 118704898
6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25169548
4-Amino-2-butoxy-8-[4-(1-pyrrolidinylmethyl)benzyl]-7,8-dihydro-6(5H)-pteridinone
CID 46207830
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240836
4-{4-[Butyl(ethyl)amino]-2-methyl-6-oxo-5,6,7,8-tetrahydropteridin-8-yl}-3-methylbenzonitrile
CID 24768341
6-amino-9-benzyl-2-(pentylamino)-7H-purin-8-one
CID 9797417
6-amino-9-benzyl-2-methyl-7H-purin-8-one
CID 9816506
6-Amino-9-benzyl-8-hydroxy-2-methoxypurine
CID 9838330
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-amino-9-benzyl-2-(methylamino)-7H-purin-8-one
CID 9881888

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
The IUPAC name of 4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione (CID 46240841) is 4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione.
What is the SMILES notation for 4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
The canonical SMILES for 4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione is CCCCNc1nc(N)c2[nH]c(=O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.
What is the InChIKey of 4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
The InChIKey is AAYJQJVMHLANLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-2-3-9-24-22-26-18(23)17-19(27-22)29(21(31)20(30)25-17)14-16-8-6-7-15(12-16)13-28-10-4-5-11-28/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,25,30)(H3,23,24,26,27).
What are the key properties of 4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione has a molecular weight of 423.52 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione is sourced from PubChem (CID 46240841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).