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

C27H26ClF2N9O — CID 171647567

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

2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide (PubChem CID 171647567) 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-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide
• PubChem CID: 171647567
• Molecular Formula: C27H26ClF2N9O
• Molecular Weight: 566.02 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide
• SMILES: CCc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1
• InChI: InChI=1S/C27H26ClF2N9O/c1-4-17-11-23(38-37-17)34-24-19-13-32-39(14(2)3)25(19)36-27(35-24)31-12-15-5-7-20(28)18(9-15)26(40)33-22-10-16(29)6-8-21(22)30/h5-11,13-14H,4,12H2,1-3H3,(H,33,40)(H3,31,34,35,36,37,38)
• InChIKey: KJLHICWSHQCTOG-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 125.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.02
LogP ≤ 5	6.23
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-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide?

The IUPAC name of 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide (CID 171647567) is 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide.

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

The canonical SMILES for 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide is CCc1cc(Nc2nc(NCc3ccc(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-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide?

The InChIKey is KJLHICWSHQCTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N9O/c1-4-17-11-23(38-37-17)34-24-19-13-32-39(14(2)3)25(19)36-27(35-24)31-12-15-5-7-20(28)18(9-15)26(40)33-22-10-16(29)6-8-21(22)30/h5-11,13-14H,4,12H2,1-3H3,(H,33,40)(H3,31,34,35,36,37,38).

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

2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide has a molecular weight of 566.02 g/mol, XLogP of 6.23, 9 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-[[[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide is sourced from PubChem (CID 171647567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).