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

C22H30N6O4 — CID 145265855

IUPAC4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC(O)(O)CCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C22H30N6O4/c1-22(30,31)7-10-32-21-25-19(23)18-20(26-21)28(14-17(29)24-18)13-16-6-4-5-15(11-16)12-27-8-2-3-9-27/h4-6,11,30-31H,2-3,7-10,12-14H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyCDWKNTWRRMRCJU-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.08
Rot. Bonds8

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

4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 145265855) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID145265855
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC(O)(O)CCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C22H30N6O4/c1-22(30,31)7-10-32-21-25-19(23)18-20(26-21)28(14-17(29)24-18)13-16-6-4-5-15(11-16)12-27-8-2-3-9-27/h4-6,11,30-31H,2-3,7-10,12-14H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyCDWKNTWRRMRCJU-UHFFFAOYSA-N
XLogP1.08
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 46241268
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-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
4-Amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240435
4-Amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240528
4-Amino-2-butoxy-7-methyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240529
4-Amino-2-butoxy-7-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240530
4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
CID 46240735
4-amino-N-methyl-6-oxo-N-propyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridine-2-carboxamide
CID 46240837
4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240841

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 145265855) is 4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is CC(O)(O)CCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is CDWKNTWRRMRCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-22(30,31)7-10-32-21-25-19(23)18-20(26-21)28(14-17(29)24-18)13-16-6-4-5-15(11-16)12-27-8-2-3-9-27/h4-6,11,30-31H,2-3,7-10,12-14H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 442.52 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,3-dihydroxybutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 145265855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).