N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide

C52H60FN15O5 — CID 162643485

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide (PubChem CID 162643485) has the molecular formula C52H60FN15O5 and a molecular weight of 994.15 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide
• PubChem CID: 162643485
• Molecular Formula: C52H60FN15O5
• Molecular Weight: 994.15 g/mol
• Exact Mass: 993.49
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CCCCCCCn4cc(CN5CCN(c6ccc(Nc7cc8c(N9CCC(CO)CC9)nc(Nc9ccc(F)cc9)nc8cn7)nc6)CC5)nn4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C52H60FN15O5/c53-35-10-12-36(13-11-35)56-52-58-43-29-55-46(27-40(43)49(61-52)66-21-18-34(33-69)19-22-66)59-45-16-14-38(28-54-45)65-25-23-64(24-26-65)30-37-31-67(63-62-37)20-5-3-1-2-4-9-47(70)57-42-8-6-7-39-41(42)32-68(51(39)73)44-15-17-48(71)60-50(44)72/h6-8,10-14,16,27-29,31,34,44,69H,1-5,9,15,17-26,30,32-33H2,(H,57,70)(H,54,55,59)(H,56,58,61)(H,60,71,72)
• InChIKey: YGIUVVAIJWPSDA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 231.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.15
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide (CID 162643485) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide.

What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide?

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide is O=C1CCC(N2Cc3c(NC(=O)CCCCCCCn4cc(CN5CCN(c6ccc(Nc7cc8c(N9CCC(CO)CC9)nc(Nc9ccc(F)cc9)nc8cn7)nc6)CC5)nn4)cccc3C2=O)C(=O)N1.

What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide?

The InChIKey is YGIUVVAIJWPSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60FN15O5/c53-35-10-12-36(13-11-35)56-52-58-43-29-55-46(27-40(43)49(61-52)66-21-18-34(33-69)19-22-66)59-45-16-14-38(28-54-45)65-25-23-64(24-26-65)30-37-31-67(63-62-37)20-5-3-1-2-4-9-47(70)57-42-8-6-7-39-41(42)32-68(51(39)73)44-15-17-48(71)60-50(44)72/h6-8,10-14,16,27-29,31,34,44,69H,1-5,9,15,17-26,30,32-33H2,(H,57,70)(H,54,55,59)(H,56,58,61)(H,60,71,72).

What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide?

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide has a molecular weight of 994.15 g/mol, XLogP of 5.91, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]octanamide is sourced from PubChem (CID 162643485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).