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

C23H18ClF2N9O — CID 171647568

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

2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]benzamide (PubChem CID 171647568) has the molecular formula C23H18ClF2N9O and a molecular weight of 509.91 g/mol. Its IUPAC name is 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]benzamide
• PubChem CID: 171647568
• Molecular Formula: C23H18ClF2N9O
• Molecular Weight: 509.91 g/mol
• Exact Mass: 509.13
• IUPAC Name: 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]benzamide
• SMILES: Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3[nH]ncc23)n[nH]1
• InChI: InChI=1S/C23H18ClF2N9O/c1-11-6-19(34-33-11)30-20-15-10-28-35-21(15)32-23(31-20)27-9-12-2-4-16(24)14(7-12)22(36)29-18-8-13(25)3-5-17(18)26/h2-8,10H,9H2,1H3,(H,29,36)(H4,27,28,30,31,32,33,34,35)
• InChIKey: XRPNCCIJNVBSFF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 136.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.91
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]benzamide (CID 171647568) is 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]benzamide.

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

The canonical SMILES for 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]benzamide is Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3[nH]ncc23)n[nH]1.

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

The InChIKey is XRPNCCIJNVBSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N9O/c1-11-6-19(34-33-11)30-20-15-10-28-35-21(15)32-23(31-20)27-9-12-2-4-16(24)14(7-12)22(36)29-18-8-13(25)3-5-17(18)26/h2-8,10H,9H2,1H3,(H,29,36)(H4,27,28,30,31,32,33,34,35).

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

2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]benzamide has a molecular weight of 509.91 g/mol, XLogP of 4.92, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2,5-difluorophenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]benzamide is sourced from PubChem (CID 171647568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).