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

C23H31N7O2 — CID 46240739

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

4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46240739) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
• PubChem CID: 46240739
• Molecular Formula: C23H31N7O2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.25
• IUPAC Name: 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
• SMILES: Nc1nc(NCC2CCCO2)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1
• InChI: InChI=1S/C23H31N7O2/c24-21-20-22(28-23(27-21)25-12-18-7-4-10-32-18)30(15-19(31)26-20)14-17-6-3-5-16(11-17)13-29-8-1-2-9-29/h3,5-6,11,18H,1-2,4,7-10,12-15H2,(H,26,31)(H3,24,25,27,28)
• InChIKey: NGOQYVLGAHKXLO-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?

The IUPAC name of 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46240739) is 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one.

What is the SMILES notation for 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?

The canonical SMILES for 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is Nc1nc(NCC2CCCO2)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1.

What is the InChIKey of 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?

The InChIKey is NGOQYVLGAHKXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c24-21-20-22(28-23(27-21)25-12-18-7-4-10-32-18)30(15-19(31)26-20)14-17-6-3-5-16(11-17)13-29-8-1-2-9-29/h3,5-6,11,18H,1-2,4,7-10,12-15H2,(H,26,31)(H3,24,25,27,28).

What are the key properties of 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one?

4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 437.55 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46240739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).