N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide

C30H34N8O4 — CID 145331339

About N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide (PubChem CID 145331339) has the molecular formula C30H34N8O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 145331339
• Molecular Formula: C30H34N8O4
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.27
• IUPAC Name: N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
• InChI: InChI=1S/C30H34N8O4/c1-5-12-37-24-19-31-30(33-23-11-10-21(18-25(23)42-4)36-15-13-35(3)14-16-36)34-27(24)38(29(41)28(37)40)22-9-7-8-20(17-22)32-26(39)6-2/h6-11,17-19H,2,5,12-16H2,1,3-4H3,(H,32,39)(H,31,33,34)
• InChIKey: VNTCTQSZRPNAAH-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide (CID 145331339) is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1.

What is the InChIKey of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide?

The InChIKey is VNTCTQSZRPNAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4/c1-5-12-37-24-19-31-30(33-23-11-10-21(18-25(23)42-4)36-15-13-35(3)14-16-36)34-27(24)38(29(41)28(37)40)22-9-7-8-20(17-22)32-26(39)6-2/h6-11,17-19H,2,5,12-16H2,1,3-4H3,(H,32,39)(H,31,33,34).

What are the key properties of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide?

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide has a molecular weight of 570.65 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propylpteridin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 145331339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).