2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide

C27H26ClF2N9O — CID 171647572

About 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide

2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide (PubChem CID 171647572) has the molecular formula C27H26ClF2N9O and a molecular weight of 566.02 g/mol. Its IUPAC name is 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide
• PubChem CID: 171647572
• Molecular Formula: C27H26ClF2N9O
• Molecular Weight: 566.02 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide
• SMILES: Cc1cc(Nc2nc(NC(C)c3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1
• InChI: InChI=1S/C27H26ClF2N9O/c1-13(2)39-25-19(12-31-39)24(34-23-9-14(3)37-38-23)35-27(36-25)32-15(4)16-5-7-20(28)18(10-16)26(40)33-22-11-17(29)6-8-21(22)30/h5-13,15H,1-4H3,(H,33,40)(H3,32,34,35,36,37,38)
• InChIKey: NSWHOKQEFLTDFA-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 125.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.02
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide?

The IUPAC name of 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide (CID 171647572) is 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide.

What is the SMILES notation for 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide?

The canonical SMILES for 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide is Cc1cc(Nc2nc(NC(C)c3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1.

What is the InChIKey of 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide?

The InChIKey is NSWHOKQEFLTDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N9O/c1-13(2)39-25-19(12-31-39)24(34-23-9-14(3)37-38-23)35-27(36-25)32-15(4)16-5-7-20(28)18(10-16)26(40)33-22-11-17(29)6-8-21(22)30/h5-13,15H,1-4H3,(H,33,40)(H3,32,34,35,36,37,38).

What are the key properties of 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide?

2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide has a molecular weight of 566.02 g/mol, XLogP of 6.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2,5-difluorophenyl)-5-[1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethyl]benzamide is sourced from PubChem (CID 171647572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).