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

C22H30N6O2S — CID 59359787

IUPAC4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESNc1nc(SCCCCO)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C22H30N6O2S/c23-20-19-21(26-22(25-20)31-11-4-3-10-29)28(15-18(30)24-19)14-17-7-5-6-16(12-17)13-27-8-1-2-9-27/h5-7,12,29H,1-4,8-11,13-15H2,(H,24,30)(H2,23,25,26)
InChIKeyGMPIMCHFSDSTBV-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.48
Rot. Bonds9

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

4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 59359787) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID59359787
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESNc1nc(SCCCCO)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C22H30N6O2S/c23-20-19-21(26-22(25-20)31-11-4-3-10-29)28(15-18(30)24-19)14-17-7-5-6-16(12-17)13-27-8-1-2-9-27/h5-7,12,29H,1-4,8-11,13-15H2,(H,24,30)(H2,23,25,26)
InChIKeyGMPIMCHFSDSTBV-UHFFFAOYSA-N
XLogP2.48
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 59359787) is 4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is Nc1nc(SCCCCO)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is GMPIMCHFSDSTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c23-20-19-21(26-22(25-20)31-11-4-3-10-29)28(15-18(30)24-19)14-17-7-5-6-16(12-17)13-27-8-1-2-9-27/h5-7,12,29H,1-4,8-11,13-15H2,(H,24,30)(H2,23,25,26).
What are the key properties of 4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 442.59 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 59359787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).