tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C30H36FN7O3 — CID 154990631

About tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 154990631) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 154990631
• Molecular Formula: C30H36FN7O3
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.29
• IUPAC Name: tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc3c2F)c1C
• InChI: InChI=1S/C30H36FN7O3/c1-18-14-22-20(16-35-38(22)23-8-6-7-13-40-23)24(19(18)2)27-25(31)26-21(15-32-27)28(34-17-33-26)36-9-11-37(12-10-36)29(39)41-30(3,4)5/h14-17,23H,6-13H2,1-5H3
• InChIKey: GZOKUASSTKJXNS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 98.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 154990631) is tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc2c(cnn2C2CCCCO2)c(-c2ncc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc3c2F)c1C.

What is the InChIKey of tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is GZOKUASSTKJXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-18-14-22-20(16-35-38(22)23-8-6-7-13-40-23)24(19(18)2)27-25(31)26-21(15-32-27)28(34-17-33-26)36-9-11-37(12-10-36)29(39)41-30(3,4)5/h14-17,23H,6-13H2,1-5H3.

What are the key properties of tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 154990631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).