tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate

C29H37N9O3 — CID 163401436

About tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 163401436) has the molecular formula C29H37N9O3 and a molecular weight of 559.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
• PubChem CID: 163401436
• Molecular Formula: C29H37N9O3
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.30
• IUPAC Name: tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cnc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)nc2)CC1
• InChI: InChI=1S/C29H37N9O3/c1-29(2,3)41-28(40)36-12-10-35(11-13-36)21-15-31-27(32-16-21)38-19-8-9-20(38)18-37(17-19)24-14-23(33-34-26(24)30)22-6-4-5-7-25(22)39/h4-7,14-16,19-20,39H,8-13,17-18H2,1-3H3,(H2,30,34)
• InChIKey: FXNZWYSJYMNPPO-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate (CID 163401436) is tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)nc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate?

The InChIKey is FXNZWYSJYMNPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O3/c1-29(2,3)41-28(40)36-12-10-35(11-13-36)21-15-31-27(32-16-21)38-19-8-9-20(38)18-37(17-19)24-14-23(33-34-26(24)30)22-6-4-5-7-25(22)39/h4-7,14-16,19-20,39H,8-13,17-18H2,1-3H3,(H2,30,34).

What are the key properties of tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 559.68 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163401436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).