N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C32H38N8O4 — CID 122484694

About N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 122484694) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 122484694
• Molecular Formula: C32H38N8O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(CCC)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
• InChI: InChI=1S/C32H38N8O4/c1-6-15-39-30(42)25-20-33-31(36-29(25)40(32(39)43)24-10-8-9-21(18-24)34-28(41)7-2)35-26-12-11-23(19-27(26)44-5)38-16-13-22(14-17-38)37(3)4/h7-12,18-20,22H,2,6,13-17H2,1,3-5H3,(H,34,41)(H,33,35,36)
• InChIKey: VCFRCVFKCUBENM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 122484694) is N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(CCC)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1.

What is the InChIKey of N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is VCFRCVFKCUBENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-6-15-39-30(42)25-20-33-31(36-29(25)40(32(39)43)24-10-8-9-21(18-24)34-28(41)7-2)35-26-12-11-23(19-27(26)44-5)38-16-13-22(14-17-38)37(3)4/h7-12,18-20,22H,2,6,13-17H2,1,3-5H3,(H,34,41)(H,33,35,36).

What are the key properties of N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 598.71 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122484694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).