N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide

C46H51FN12O5 — CID 162654120

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide (PubChem CID 162654120) has the molecular formula C46H51FN12O5 and a molecular weight of 870.99 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide
• PubChem CID: 162654120
• Molecular Formula: C46H51FN12O5
• Molecular Weight: 870.99 g/mol
• Exact Mass: 870.41
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CCCCN4CCN(c5ccc(Nc6cc7c(N8CCC(CO)CC8)nc(Nc8ccc(F)cc8)nc7cn6)nc5)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H51FN12O5/c47-30-7-9-31(10-8-30)50-46-52-37-26-49-40(24-34(37)43(55-46)58-18-15-29(28-60)16-19-58)53-39-13-11-32(25-48-39)57-22-20-56(21-23-57)17-2-1-6-41(61)51-36-5-3-4-33-35(36)27-59(45(33)64)38-12-14-42(62)54-44(38)63/h3-5,7-11,13,24-26,29,38,60H,1-2,6,12,14-23,27-28H2,(H,51,61)(H,48,49,53)(H,50,52,55)(H,54,62,63)
• InChIKey: ZLQKFKXUGYUHGE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 201.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.99
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide (CID 162654120) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide.

What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide?

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide is O=C1CCC(N2Cc3c(NC(=O)CCCCN4CCN(c5ccc(Nc6cc7c(N8CCC(CO)CC8)nc(Nc8ccc(F)cc8)nc7cn6)nc5)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide?

The InChIKey is ZLQKFKXUGYUHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51FN12O5/c47-30-7-9-31(10-8-30)50-46-52-37-26-49-40(24-34(37)43(55-46)58-18-15-29(28-60)16-19-58)53-39-13-11-32(25-48-39)57-22-20-56(21-23-57)17-2-1-6-41(61)51-36-5-3-4-33-35(36)27-59(45(33)64)38-12-14-42(62)54-44(38)63/h3-5,7-11,13,24-26,29,38,60H,1-2,6,12,14-23,27-28H2,(H,51,61)(H,48,49,53)(H,50,52,55)(H,54,62,63).

What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide?

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide has a molecular weight of 870.99 g/mol, XLogP of 4.95, 14 rotatable bonds, 5 hydrogen bond donors, and 14 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]-5-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]pentanamide is sourced from PubChem (CID 162654120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).