2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one

C₂₆H₃₅N₇O₄ — CID 168916881

About 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one

2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 168916881) has the molecular formula C₂₆H₃₅N₇O₄ and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 168916881
• Molecular Formula: C₂₆H₃₅N₇O₄
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.28
• IUPAC Name: 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
• SMILES: CCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)N4CCN(CC(O)CO)CC4)cc3)c(=O)c12
• InChI: InChI=1S/C26H35N7O4/c1-2-3-9-28-23-22-21(29-26(27)30-23)8-10-33(25(22)37)15-18-4-6-19(7-5-18)24(36)32-13-11-31(12-14-32)16-20(35)17-34/h4-8,10,20,34-35H,2-3,9,11-17H2,1H3,(H3,27,28,29,30)
• InChIKey: LYPMWSMSXHRBRV-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 149.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one (CID 168916881) is 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is CCCCNc1nc(N)nc2ccn(Cc3ccc(C(=O)N4CCN(CC(O)CO)CC4)cc3)c(=O)c12.

What is the InChIKey of 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is LYPMWSMSXHRBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-2-3-9-28-23-22-21(29-26(27)30-23)8-10-33(25(22)37)15-18-4-6-19(7-5-18)24(36)32-13-11-31(12-14-32)16-20(35)17-34/h4-8,10,20,34-35H,2-3,9,11-17H2,1H3,(H3,27,28,29,30).

What are the key properties of 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one?

2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 509.61 g/mol, XLogP of 0.75, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(butylamino)-6-[[4-[4-(2,3-dihydroxypropyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 168916881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168916881 — identifiers, structure, computed properties (public domain)

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