5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C39H46N10O6 — CID 123698609

About 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 123698609) has the molecular formula C39H46N10O6 and a molecular weight of 750.86 g/mol. Its IUPAC name is 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 123698609
• Molecular Formula: C39H46N10O6
• Molecular Weight: 750.86 g/mol
• Exact Mass: 750.36
• IUPAC Name: 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
• SMILES: COCCCNc1nc(-c2ccc(C(C)(O)OCCCCNc3nc(-c4ccc(C(C)(C)O)nc4)cc4ncn(C)c(=O)c34)nc2)cc2ncn(C)c(=O)c12
• InChI: InChI=1S/C39H46N10O6/c1-38(2,52)30-12-10-24(20-42-30)26-18-28-32(36(50)48(4)22-44-28)34(46-26)40-14-7-8-17-55-39(3,53)31-13-11-25(21-43-31)27-19-29-33(37(51)49(5)23-45-29)35(47-27)41-15-9-16-54-6/h10-13,18-23,52-53H,7-9,14-17H2,1-6H3,(H,40,46)(H,41,47)
• InChIKey: SPOBFMGCOKZCPO-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 204.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.86
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 123698609) is 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is COCCCNc1nc(-c2ccc(C(C)(O)OCCCCNc3nc(-c4ccc(C(C)(C)O)nc4)cc4ncn(C)c(=O)c34)nc2)cc2ncn(C)c(=O)c12.

What is the InChIKey of 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?

The InChIKey is SPOBFMGCOKZCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N10O6/c1-38(2,52)30-12-10-24(20-42-30)26-18-28-32(36(50)48(4)22-44-28)34(46-26)40-14-7-8-17-55-39(3,53)31-13-11-25(21-43-31)27-19-29-33(37(51)49(5)23-45-29)35(47-27)41-15-9-16-54-6/h10-13,18-23,52-53H,7-9,14-17H2,1-6H3,(H,40,46)(H,41,47).

What are the key properties of 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?

5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 750.86 g/mol, XLogP of 3.84, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-hydroxy-1-[5-[5-(3-methoxypropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]ethoxy]butylamino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 123698609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).