N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide

C47H45F2N9O7 — CID 175555542

About N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide

N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide (PubChem CID 175555542) has the molecular formula C47H45F2N9O7 and a molecular weight of 885.93 g/mol. Its IUPAC name is N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide
• PubChem CID: 175555542
• Molecular Formula: C47H45F2N9O7
• Molecular Weight: 885.93 g/mol
• Exact Mass: 885.34
• IUPAC Name: N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(=O)NCCCCNC3C(=O)N(C4CCC(=O)NC4=O)C(=O)c4ccccc43)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C47H45F2N9O7/c1-4-37(60)55-22-23-56(27(3)25-55)41-32-24-34(49)38(30-15-7-8-17-33(30)48)53-42(32)58(47(65)54-41)40-26(2)12-11-16-31(40)43(61)51-21-10-9-20-50-39-28-13-5-6-14-29(28)45(63)57(46(39)64)35-18-19-36(59)52-44(35)62/h4-8,11-17,24,27,35,39,50H,1,9-10,18-23,25H2,2-3H3,(H,51,61)(H,52,59,62)/t27-,35?,39?/m0/s1
• InChIKey: JWWSJKXLAMCIIX-VGAUMTLOSA-N
• XLogP: 3.89
• TPSA: 196.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.93
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide?

The IUPAC name of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide (CID 175555542) is N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide.

What is the SMILES notation for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide?

The canonical SMILES for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(=O)NCCCCNC3C(=O)N(C4CCC(=O)NC4=O)C(=O)c4ccccc43)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide?

The InChIKey is JWWSJKXLAMCIIX-VGAUMTLOSA-N. The full InChI is InChI=1S/C47H45F2N9O7/c1-4-37(60)55-22-23-56(27(3)25-55)41-32-24-34(49)38(30-15-7-8-17-33(30)48)53-42(32)58(47(65)54-41)40-26(2)12-11-16-31(40)43(61)51-21-10-9-20-50-39-28-13-5-6-14-29(28)45(63)57(46(39)64)35-18-19-36(59)52-44(35)62/h4-8,11-17,24,27,35,39,50H,1,9-10,18-23,25H2,2-3H3,(H,51,61)(H,52,59,62)/t27-,35?,39?/m0/s1.

What are the key properties of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide?

N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide has a molecular weight of 885.93 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]butyl]-2-[6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbenzamide is sourced from PubChem (CID 175555542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).