tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C32H39N9O4 — CID 168896331

About tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 168896331) has the molecular formula C32H39N9O4 and a molecular weight of 613.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 168896331
• Molecular Formula: C32H39N9O4
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.31
• IUPAC Name: tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COCOc1ccccc1-c1cc2c(nn1)c(N)nn2C1CCN(c2nccc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2)CC1
• InChI: InChI=1S/C32H39N9O4/c1-32(2,3)45-31(42)40-15-10-21(11-16-40)24-9-14-34-30(35-24)39-17-12-22(13-18-39)41-26-19-25(36-37-28(26)29(33)38-41)23-7-5-6-8-27(23)44-20-43-4/h5-10,14,19,22H,11-13,15-18,20H2,1-4H3,(H2,33,38)
• InChIKey: BAXZLCOHKVDQRD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 146.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 168896331) is tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COCOc1ccccc1-c1cc2c(nn1)c(N)nn2C1CCN(c2nccc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is BAXZLCOHKVDQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O4/c1-32(2,3)45-31(42)40-15-10-21(11-16-40)24-9-14-34-30(35-24)39-17-12-22(13-18-39)41-26-19-25(36-37-28(26)29(33)38-41)23-7-5-6-8-27(23)44-20-43-4/h5-10,14,19,22H,11-13,15-18,20H2,1-4H3,(H2,33,38).

What are the key properties of tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 613.72 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 168896331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).