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

C32H38N8O4 — CID 122484700

About N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[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-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 122484700) 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-propan-2-ylpyrimido[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-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 122484700
• 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-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
• InChI: InChI=1S/C32H38N8O4/c1-7-28(41)34-21-9-8-10-24(17-21)40-29-25(30(42)39(20(2)3)32(40)43)19-33-31(36-29)35-26-12-11-23(18-27(26)44-6)38-15-13-22(14-16-38)37(4)5/h7-12,17-20,22H,1,13-16H2,2-6H3,(H,34,41)(H,33,35,36)
• InChIKey: UNXBSODPRVRIBE-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	3.93
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-propan-2-ylpyrimido[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-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 122484700) is N-[3-[7-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-2,4-dioxo-3-propan-2-ylpyrimido[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-propan-2-ylpyrimido[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-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)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-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is UNXBSODPRVRIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-7-28(41)34-21-9-8-10-24(17-21)40-29-25(30(42)39(20(2)3)32(40)43)19-33-31(36-29)35-26-12-11-23(18-27(26)44-6)38-15-13-22(14-16-38)37(4)5/h7-12,17-20,22H,1,13-16H2,2-6H3,(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-propan-2-ylpyrimido[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-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 598.71 g/mol, XLogP of 3.93, 9 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-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122484700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).