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

C22H28N6O3 — CID 46240836

IUPAC4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
SMILESCCCCOc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C22H28N6O3/c1-2-3-12-31-22-25-18(23)17-19(26-22)28(21(30)20(29)24-17)14-16-8-6-15(7-9-16)13-27-10-4-5-11-27/h6-9H,2-5,10-14H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyQOMTZTSUSVQJGC-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.88
Rot. Bonds8

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

4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione (PubChem CID 46240836) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
PubChem CID46240836
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
SMILESCCCCOc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C22H28N6O3/c1-2-3-12-31-22-25-18(23)17-19(26-22)28(21(30)20(29)24-17)14-16-8-6-15(7-9-16)13-27-10-4-5-11-27/h6-9H,2-5,10-14H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyQOMTZTSUSVQJGC-UHFFFAOYSA-N
XLogP1.88
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
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
9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
9-Benzyl-8-hydroxy-2-(2-methoxyethoxy)adenine
CID 10018576
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
6-amino-9-benzyl-2-(pentylamino)-7H-purin-8-one
CID 9797417
6-Amino-9-benzyl-8-hydroxy-2-methoxypurine
CID 9838330
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-Amino-9-benzyl-8-hydroxy-2-propoxypurine
CID 9882749
6-Amino-9-benzyl-2-ethoxy-8-hydroxypurine
CID 9903948
6-amino-9-benzyl-2-(butylamino)-7H-purin-8-one
CID 9948674

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
The IUPAC name of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione (CID 46240836) is 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione.
What is the SMILES notation for 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
The canonical SMILES for 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione is CCCCOc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(CN4CCCC4)cc3)c2n1.
What is the InChIKey of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
The InChIKey is QOMTZTSUSVQJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-2-3-12-31-22-25-18(23)17-19(26-22)28(21(30)20(29)24-17)14-16-8-6-15(7-9-16)13-27-10-4-5-11-27/h6-9H,2-5,10-14H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione?
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione has a molecular weight of 424.51 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione is sourced from PubChem (CID 46240836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).