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

C30H34N8O4 — CID 132597737

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

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propan-2-ylpteridin-8-yl]phenyl]prop-2-enamide (PubChem CID 132597737) 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-propan-2-ylpteridin-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-propan-2-ylpteridin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 132597737
• 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-propan-2-ylpteridin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
• InChI: InChI=1S/C30H34N8O4/c1-6-26(39)32-20-8-7-9-22(16-20)38-27-24(37(19(2)3)28(40)29(38)41)18-31-30(34-27)33-23-11-10-21(17-25(23)42-5)36-14-12-35(4)13-15-36/h6-11,16-19H,1,12-15H2,2-5H3,(H,32,39)(H,31,33,34)
• InChIKey: LDDDGIHXYBWEAR-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	3.15
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-propan-2-ylpteridin-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-propan-2-ylpteridin-8-yl]phenyl]prop-2-enamide (CID 132597737) is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propan-2-ylpteridin-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-propan-2-ylpteridin-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-propan-2-ylpteridin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)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-propan-2-ylpteridin-8-yl]phenyl]prop-2-enamide?

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

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5-propan-2-ylpteridin-8-yl]phenyl]prop-2-enamide has a molecular weight of 570.65 g/mol, XLogP of 3.15, 8 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-propan-2-ylpteridin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 132597737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).