tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate

C37H49N9O5 — CID 168896554

About tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 168896554) has the molecular formula C37H49N9O5 and a molecular weight of 699.86 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate
• PubChem CID: 168896554
• Molecular Formula: C37H49N9O5
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.39
• IUPAC Name: tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate
• SMILES: CC(C)Nc1nn(C2CCN(c3ncc(OC4CC(OC5CCN(C(=O)OC(C)(C)C)CC5)C4)cn3)CC2)c2cc(-c3ccccc3O)nnc12
• InChI: InChI=1S/C37H49N9O5/c1-23(2)40-34-33-31(20-30(41-42-33)29-8-6-7-9-32(29)47)46(43-34)24-10-14-44(15-11-24)35-38-21-28(22-39-35)50-27-18-26(19-27)49-25-12-16-45(17-13-25)36(48)51-37(3,4)5/h6-9,20-27,47H,10-19H2,1-5H3,(H,40,43)
• InChIKey: VHBSCXFBDRLVSG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 152.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate (CID 168896554) is tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate is CC(C)Nc1nn(C2CCN(c3ncc(OC4CC(OC5CCN(C(=O)OC(C)(C)C)CC5)C4)cn3)CC2)c2cc(-c3ccccc3O)nnc12.

What is the InChIKey of tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate?

The InChIKey is VHBSCXFBDRLVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N9O5/c1-23(2)40-34-33-31(20-30(41-42-33)29-8-6-7-9-32(29)47)46(43-34)24-10-14-44(15-11-24)35-38-21-28(22-39-35)50-27-18-26(19-27)49-25-12-16-45(17-13-25)36(48)51-37(3,4)5/h6-9,20-27,47H,10-19H2,1-5H3,(H,40,43).

What are the key properties of tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate?

tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 699.86 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-[4-[6-(2-hydroxyphenyl)-3-(propan-2-ylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 168896554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).