4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C55H63FN14O4 — CID 176582277

About 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 176582277) has the molecular formula C55H63FN14O4 and a molecular weight of 1003.20 g/mol. Its IUPAC name is 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 176582277
• Molecular Formula: C55H63FN14O4
• Molecular Weight: 1003.20 g/mol
• Exact Mass: 1002.51
• IUPAC Name: 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: O=C(CN1CCC(CN2CCN(c3cnnc(Nc4cccc([C@@H]5CCCN(C(=O)CN6Cc7cncnc7C6)C5)c4)c3)CC2)CC1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C55H63FN14O4/c56-48-11-10-39(26-49-45-8-1-2-9-46(45)54(73)63-61-49)25-47(48)55(74)69-23-21-68(22-24-69)52(71)35-64-15-12-38(13-16-64)31-65-17-19-67(20-18-65)44-28-51(62-59-30-44)60-43-7-3-5-40(27-43)41-6-4-14-70(33-41)53(72)36-66-32-42-29-57-37-58-50(42)34-66/h1-3,5,7-11,25,27-30,37-38,41H,4,6,12-24,26,31-36H2,(H,60,62)(H,63,73)/t41-/m1/s1
• InChIKey: TTZQYZMOESUKFE-VQJSHJPSSA-N
• XLogP: 4.52
• TPSA: 183.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.20
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 176582277) is 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(CN1CCC(CN2CCN(c3cnnc(Nc4cccc([C@@H]5CCCN(C(=O)CN6Cc7cncnc7C6)C5)c4)c3)CC2)CC1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

What is the InChIKey of 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is TTZQYZMOESUKFE-VQJSHJPSSA-N. The full InChI is InChI=1S/C55H63FN14O4/c56-48-11-10-39(26-49-45-8-1-2-9-46(45)54(73)63-61-49)25-47(48)55(74)69-23-21-68(22-24-69)52(71)35-64-15-12-38(13-16-64)31-65-17-19-67(20-18-65)44-28-51(62-59-30-44)60-43-7-3-5-40(27-43)41-6-4-14-70(33-41)53(72)36-66-32-42-29-57-37-58-50(42)34-66/h1-3,5,7-11,25,27-30,37-38,41H,4,6,12-24,26,31-36H2,(H,60,62)(H,63,73)/t41-/m1/s1.

What are the key properties of 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 1003.20 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[2-[4-[[4-[6-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]anilino]pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 176582277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).