4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

C22H29FN6O2 — CID 145420789

IUPAC4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(F)c(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C22H29FN6O2/c1-2-3-10-31-22-26-20(24)19-21(27-22)29(14-18(30)25-19)12-15-6-7-17(23)16(11-15)13-28-8-4-5-9-28/h6-7,11H,2-5,8-10,12-14H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyABYIQHLPEUHTDI-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.93
Rot. Bonds8

About 4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 145420789) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID145420789
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(F)c(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C22H29FN6O2/c1-2-3-10-31-22-26-20(24)19-21(27-22)29(14-18(30)25-19)12-15-6-7-17(23)16(11-15)13-28-8-4-5-9-28/h6-7,11H,2-5,8-10,12-14H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyABYIQHLPEUHTDI-UHFFFAOYSA-N
XLogP2.93
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.93
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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Related Compounds

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CID 46241268
9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
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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
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-Amino-9-benzyl-8-hydroxy-2-propoxypurine
CID 9882749
6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-8,9-dihydro-7H-purine-2-carboxamide
CID 11949605
2-(butylthio)-8-(4-fluorobenzyl)-4-(methylamino)pteridine-6,7(5H,8H)-dione
CID 25227361
2-(butylthio)-4-(dimethylamino)-8-(4-fluorobenzyl)pteridine-6,7(5H,8H)-dione
CID 25267260
4-Amino-2-butoxy-8-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240432
4-Amino-2-butoxy-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240433

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 145420789) is 4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(F)c(CN3CCCC3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is ABYIQHLPEUHTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-2-3-10-31-22-26-20(24)19-21(27-22)29(14-18(30)25-19)12-15-6-7-17(23)16(11-15)13-28-8-4-5-9-28/h6-7,11H,2-5,8-10,12-14H2,1H3,(H,25,30)(H2,24,26,27).
What are the key properties of 4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-butoxy-8-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 428.51 g/mol, XLogP of 2.93, 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-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 145420789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).