N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide

C53H61FN10O7 — CID 166113106

About N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide

N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 166113106) has the molecular formula C53H61FN10O7 and a molecular weight of 969.13 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
• PubChem CID: 166113106
• Molecular Formula: C53H61FN10O7
• Molecular Weight: 969.13 g/mol
• Exact Mass: 968.47
• IUPAC Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)C5CCC(C(=O)N6CCN(CC7CCN(c8cc(C9CCC(=O)NC9=O)ccn8)CC7)CC6)CC5)c4)c3c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C53H61FN10O7/c1-31-7-15-42(41(54)27-31)57-47-45-46(32(2)50(68)59(47)3)63(53(71)64(52(45)70)38-12-13-38)39-6-4-5-37(29-39)56-48(66)34-8-10-35(11-9-34)51(69)62-25-23-60(24-26-62)30-33-18-21-61(22-19-33)43-28-36(17-20-55-43)40-14-16-44(65)58-49(40)67/h4-7,15,17,20,27-29,33-35,38,40,57H,8-14,16,18-19,21-26,30H2,1-3H3,(H,56,66)(H,58,65,67)
• InChIKey: XMBYOESTRCBDRL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 192.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.13
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 166113106) is N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)C5CCC(C(=O)N6CCN(CC7CCN(c8cc(C9CCC(=O)NC9=O)ccn8)CC7)CC6)CC5)c4)c3c(C)c(=O)n2C)c(F)c1.

What is the InChIKey of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?

The InChIKey is XMBYOESTRCBDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61FN10O7/c1-31-7-15-42(41(54)27-31)57-47-45-46(32(2)50(68)59(47)3)63(53(71)64(52(45)70)38-12-13-38)39-6-4-5-37(29-39)56-48(66)34-8-10-35(11-9-34)51(69)62-25-23-60(24-26-62)30-33-18-21-61(22-19-33)43-28-36(17-20-55-43)40-14-16-44(65)58-49(40)67/h4-7,15,17,20,27-29,33-35,38,40,57H,8-14,16,18-19,21-26,30H2,1-3H3,(H,56,66)(H,58,65,67).

What are the key properties of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?

N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 969.13 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-4-[4-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166113106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).