tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C29H33ClFN7O6S — CID 139345765

About tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139345765) has the molecular formula C29H33ClFN7O6S and a molecular weight of 662.14 g/mol. Its IUPAC name is tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 139345765
• Molecular Formula: C29H33ClFN7O6S
• Molecular Weight: 662.14 g/mol
• Exact Mass: 661.19
• IUPAC Name: tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)nccc23)CC1
• InChI: InChI=1S/C29H33ClFN7O6S/c1-29(2,3)44-28(39)37-12-10-36(11-13-37)25-17-8-9-32-26(23(17)34-27(35-25)45(4,40)41)43-24-18-16-33-38(21-7-5-6-14-42-21)20(18)15-19(31)22(24)30/h8-9,15-16,21H,5-7,10-14H2,1-4H3
• InChIKey: UIEOUYNPURGCIL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 141.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.14
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139345765) is tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c(Oc4c(Cl)c(F)cc5c4cnn5C4CCCCO4)nccc23)CC1.

What is the InChIKey of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is UIEOUYNPURGCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O6S/c1-29(2,3)44-28(39)37-12-10-36(11-13-37)25-17-8-9-32-26(23(17)34-27(35-25)45(4,40)41)43-24-18-16-33-38(21-7-5-6-14-42-21)20(18)15-19(31)22(24)30/h8-9,15-16,21H,5-7,10-14H2,1-4H3.

What are the key properties of tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 662.14 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfonylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139345765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).