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

C24H34N6O2 — CID 46241779

IUPAC4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCC(CC)COc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C24H34N6O2/c1-3-17(4-2)16-32-24-27-22(25)21-23(28-24)30(15-20(31)26-21)14-19-9-7-8-18(12-19)13-29-10-5-6-11-29/h7-9,12,17H,3-6,10-11,13-16H2,1-2H3,(H,26,31)(H2,25,27,28)
InChIKeyKCSGQQKNRUMSRD-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.43
Rot. Bonds9

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

4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46241779) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46241779
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCCC(CC)COc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIInChI=1S/C24H34N6O2/c1-3-17(4-2)16-32-24-27-22(25)21-23(28-24)30(15-20(31)26-21)14-19-9-7-8-18(12-19)13-29-10-5-6-11-29/h7-9,12,17H,3-6,10-11,13-16H2,1-2H3,(H,26,31)(H2,25,27,28)
InChIKeyKCSGQQKNRUMSRD-UHFFFAOYSA-N
XLogP3.43
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46241779) is 4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is CCC(CC)COc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2.
What is the InChIKey of 4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is KCSGQQKNRUMSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-3-17(4-2)16-32-24-27-22(25)21-23(28-24)30(15-20(31)26-21)14-19-9-7-8-18(12-19)13-29-10-5-6-11-29/h7-9,12,17H,3-6,10-11,13-16H2,1-2H3,(H,26,31)(H2,25,27,28).
What are the key properties of 4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 438.58 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46241779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).