3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane

C61H85FN12O7S — CID 176580807

About 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane

3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane (PubChem CID 176580807) has the molecular formula C61H85FN12O7S and a molecular weight of 1149.49 g/mol. Its IUPAC name is 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane.

Molecular Properties

• Compound Name: 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane
• PubChem CID: 176580807
• Molecular Formula: C61H85FN12O7S
• Molecular Weight: 1149.49 g/mol
• Exact Mass: 1148.64
• IUPAC Name: 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane
• SMILES: CC.Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=CN1CCN(C(=O)CN2CCC(CN3CCN(CCOCCOCCNC(=O)c4cccc(C5CCCN(C(=O)CN6Cc7cncnc7C6)C5)c4)CC3)CC2)CC1.S
• InChI: InChI=1S/C43H64N10O6.C16H13FN2O.C2H6.H2S/c54-34-50-16-18-52(19-17-50)41(55)31-48-10-6-35(7-11-48)27-49-14-12-47(13-15-49)20-22-59-24-23-58-21-8-45-43(57)37-4-1-3-36(25-37)38-5-2-9-53(29-38)42(56)32-51-28-39-26-44-33-46-40(39)30-51;1-10-8-11(6-7-14(10)17)9-15-12-4-2-3-5-13(12)16(20)19-18-15;1-2;/h1,3-4,25-26,33-35,38H,2,5-24,27-32H2,(H,45,57);2-8H,9H2,1H3,(H,19,20);1-2H3;1H2
• InChIKey: UXDDZQNMNUUSCJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 192.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.49
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane?

The IUPAC name of 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane (CID 176580807) is 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane.

What is the SMILES notation for 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane?

The canonical SMILES for 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane is CC.Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=CN1CCN(C(=O)CN2CCC(CN3CCN(CCOCCOCCNC(=O)c4cccc(C5CCCN(C(=O)CN6Cc7cncnc7C6)C5)c4)CC3)CC2)CC1.S.

What is the InChIKey of 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane?

The InChIKey is UXDDZQNMNUUSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N10O6.C16H13FN2O.C2H6.H2S/c54-34-50-16-18-52(19-17-50)41(55)31-48-10-6-35(7-11-48)27-49-14-12-47(13-15-49)20-22-59-24-23-58-21-8-45-43(57)37-4-1-3-36(25-37)38-5-2-9-53(29-38)42(56)32-51-28-39-26-44-33-46-40(39)30-51;1-10-8-11(6-7-14(10)17)9-15-12-4-2-3-5-13(12)16(20)19-18-15;1-2;/h1,3-4,25-26,33-35,38H,2,5-24,27-32H2,(H,45,57);2-8H,9H2,1H3,(H,19,20);1-2H3;1H2.

What are the key properties of 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane?

3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane has a molecular weight of 1149.49 g/mol, XLogP of 4.69, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[2-[2-[2-[4-[[1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzamide;ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;sulfane is sourced from PubChem (CID 176580807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).