4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

C24H35N6O4P — CID 162084027

About 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (PubChem CID 162084027) has the molecular formula C24H35N6O4P and a molecular weight of 502.56 g/mol. Its IUPAC name is 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
• PubChem CID: 162084027
• Molecular Formula: C24H35N6O4P
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.25
• IUPAC Name: 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
• SMILES: CCOP(=O)(CCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)C2)OC
• InChI: InChI=1S/C24H35N6O4P/c1-3-34-35(32,33-2)12-9-26-24-27-22(25)21-14-20(31)17-30(23(21)28-24)16-19-8-6-7-18(13-19)15-29-10-4-5-11-29/h6-8,13H,3-5,9-12,14-17H2,1-2H3,(H3,25,26,27,28)
• InChIKey: CLNPOUMKAUTTHI-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 122.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (CID 162084027) is 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is CCOP(=O)(CCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)C2)OC.

What is the InChIKey of 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?

The InChIKey is CLNPOUMKAUTTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N6O4P/c1-3-34-35(32,33-2)12-9-26-24-27-22(25)21-14-20(31)17-30(23(21)28-24)16-19-8-6-7-18(13-19)15-29-10-4-5-11-29/h6-8,13H,3-5,9-12,14-17H2,1-2H3,(H3,25,26,27,28).

What are the key properties of 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?

4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one has a molecular weight of 502.56 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[2-[ethoxy(methoxy)phosphoryl]ethylamino]-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 162084027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).