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

C21H28N6O4 — CID 90978855

IUPAC4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(O)C(=O)N2
InChIInChI=1S/C21H28N6O4/c1-30-9-10-31-21-24-17(22)16-18(25-21)27(20(29)19(28)23-16)13-15-6-4-5-14(11-15)12-26-7-2-3-8-26/h4-6,11,20,29H,2-3,7-10,12-13H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyXFPBUUGIWAIBSP-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.96
Rot. Bonds8

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

4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 90978855) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID90978855
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(O)C(=O)N2
InChIInChI=1S/C21H28N6O4/c1-30-9-10-31-21-24-17(22)16-18(25-21)27(20(29)19(28)23-16)13-15-6-4-5-14(11-15)12-26-7-2-3-8-26/h4-6,11,20,29H,2-3,7-10,12-13H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyXFPBUUGIWAIBSP-UHFFFAOYSA-N
XLogP0.96
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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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
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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-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 90978855) is 4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(O)C(=O)N2.
What is the InChIKey of 4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is XFPBUUGIWAIBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-30-9-10-31-21-24-17(22)16-18(25-21)27(20(29)19(28)23-16)13-15-6-4-5-14(11-15)12-26-7-2-3-8-26/h4-6,11,20,29H,2-3,7-10,12-13H2,1H3,(H,23,28)(H2,22,24,25).
What are the key properties of 4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 428.49 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-hydroxy-2-(2-methoxyethoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 90978855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).