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

C21H29N7O2 — CID 46241781

IUPAC4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCOCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C21H29N7O2/c1-30-10-7-23-21-25-19(22)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/h4-6,11H,2-3,7-10,12-14H2,1H3,(H,24,29)(H3,22,23,25,26)
InChIKeyIFNWUUVXZRUYML-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.67
Rot. Bonds8

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

4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46241781) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46241781
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCOCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C21H29N7O2/c1-30-10-7-23-21-25-19(22)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/h4-6,11H,2-3,7-10,12-14H2,1H3,(H,24,29)(H3,22,23,25,26)
InChIKeyIFNWUUVXZRUYML-UHFFFAOYSA-N
XLogP1.67
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.67
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-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46241781) is 4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is COCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is IFNWUUVXZRUYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-30-10-7-23-21-25-19(22)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/h4-6,11H,2-3,7-10,12-14H2,1H3,(H,24,29)(H3,22,23,25,26).
What are the key properties of 4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 411.51 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methoxyethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46241781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).