tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol

C43H65N9O5S — CID 176580331

About tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol

tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol (PubChem CID 176580331) has the molecular formula C43H65N9O5S and a molecular weight of 820.12 g/mol. Its IUPAC name is tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol
• PubChem CID: 176580331
• Molecular Formula: C43H65N9O5S
• Molecular Weight: 820.12 g/mol
• Exact Mass: 819.48
• IUPAC Name: tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol
• SMILES: C.C=C(C)O.CC(C)(C)OC(=O)N1CCC(CN2CCN(c3cnnc(Oc4cccc(C5CCCN(C(=O)CN6Cc7cncnc7C6)C5)c4)c3)CC2)CC1.CS
• InChI: InChI=1S/C38H51N9O4.C3H6O.CH4S.CH4/c1-38(2,3)51-37(49)46-12-9-28(10-13-46)22-43-14-16-45(17-15-43)32-19-35(42-41-21-32)50-33-8-4-6-29(18-33)30-7-5-11-47(24-30)36(48)26-44-23-31-20-39-27-40-34(31)25-44;1-3(2)4;1-2;/h4,6,8,18-21,27-28,30H,5,7,9-17,22-26H2,1-3H3;4H,1H2,2H3;2H,1H3;1H4
• InChIKey: CJPAEXVXVVSADS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 140.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.12
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol?

The IUPAC name of tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol (CID 176580331) is tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol.

What is the SMILES notation for tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol?

The canonical SMILES for tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol is C.C=C(C)O.CC(C)(C)OC(=O)N1CCC(CN2CCN(c3cnnc(Oc4cccc(C5CCCN(C(=O)CN6Cc7cncnc7C6)C5)c4)c3)CC2)CC1.CS.

What is the InChIKey of tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol?

The InChIKey is CJPAEXVXVVSADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N9O4.C3H6O.CH4S.CH4/c1-38(2,3)51-37(49)46-12-9-28(10-13-46)22-43-14-16-45(17-15-43)32-19-35(42-41-21-32)50-33-8-4-6-29(18-33)30-7-5-11-47(24-30)36(48)26-44-23-31-20-39-27-40-34(31)25-44;1-3(2)4;1-2;/h4,6,8,18-21,27-28,30H,5,7,9-17,22-26H2,1-3H3;4H,1H2,2H3;2H,1H3;1H4.

What are the key properties of tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol?

tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol has a molecular weight of 820.12 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[6-[3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]pyridazin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;methane;methanethiol;prop-1-en-2-ol is sourced from PubChem (CID 176580331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).