3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one

C22H31N6O4P — CID 143336664

About 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one

3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one (PubChem CID 143336664) has the molecular formula C22H31N6O4P and a molecular weight of 474.50 g/mol. Its IUPAC name is 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one.

Molecular Properties

• Compound Name: 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
• PubChem CID: 143336664
• Molecular Formula: C22H31N6O4P
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.21
• IUPAC Name: 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
• SMILES: CCCOCCn1c(=O)c(NCCNP(C)OC)nc2cnc(-c3ccc(OC)nc3)cc21
• InChI: InChI=1S/C22H31N6O4P/c1-5-11-32-12-10-28-19-13-17(16-6-7-20(30-2)25-14-16)24-15-18(19)27-21(22(28)29)23-8-9-26-33(4)31-3/h6-7,13-15,26H,5,8-12H2,1-4H3,(H,23,27)
• InChIKey: HXFMKBPRAXEHBB-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?

The IUPAC name of 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one (CID 143336664) is 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one.

What is the SMILES notation for 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?

The canonical SMILES for 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one is CCCOCCn1c(=O)c(NCCNP(C)OC)nc2cnc(-c3ccc(OC)nc3)cc21.

What is the InChIKey of 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?

The InChIKey is HXFMKBPRAXEHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N6O4P/c1-5-11-32-12-10-28-19-13-17(16-6-7-20(30-2)25-14-16)24-15-18(19)27-21(22(28)29)23-8-9-26-33(4)31-3/h6-7,13-15,26H,5,8-12H2,1-4H3,(H,23,27).

What are the key properties of 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?

3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one has a molecular weight of 474.50 g/mol, XLogP of 2.88, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[methoxy(methyl)phosphanyl]amino]ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one is sourced from PubChem (CID 143336664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).