tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate

C26H30F2N6O2 — CID 142990451

About tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate

tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate (PubChem CID 142990451) has the molecular formula C26H30F2N6O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate
• PubChem CID: 142990451
• Molecular Formula: C26H30F2N6O2
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.24
• IUPAC Name: tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CC12CCC1(CC2)CC1Nc1ncnc2c1cnn2-c1ccc(F)cc1F
• InChI: InChI=1S/C26H30F2N6O2/c1-24(2,3)36-23(35)33-20-12-26(20)8-6-25(7-9-26)11-19(25)32-21-16-13-31-34(22(16)30-14-29-21)18-5-4-15(27)10-17(18)28/h4-5,10,13-14,19-20H,6-9,11-12H2,1-3H3,(H,33,35)(H,29,30,32)/t19?,20-,25?,26?/m1/s1
• InChIKey: UCRVYIZWYAOJCZ-WVRGRWMHSA-N
• XLogP: 5.12
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate?

The IUPAC name of tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate (CID 142990451) is tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC12CCC1(CC2)CC1Nc1ncnc2c1cnn2-c1ccc(F)cc1F.

What is the InChIKey of tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate?

The InChIKey is UCRVYIZWYAOJCZ-WVRGRWMHSA-N. The full InChI is InChI=1S/C26H30F2N6O2/c1-24(2,3)36-23(35)33-20-12-26(20)8-6-25(7-9-26)11-19(25)32-21-16-13-31-34(22(16)30-14-29-21)18-5-4-15(27)10-17(18)28/h4-5,10,13-14,19-20H,6-9,11-12H2,1-3H3,(H,33,35)(H,29,30,32)/t19?,20-,25?,26?/m1/s1.

What are the key properties of tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate?

tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate has a molecular weight of 496.56 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(8R)-2-[[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]dispiro[2.2.26.23]decan-8-yl]carbamate is sourced from PubChem (CID 142990451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).