4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide

C27H30F2N8O2 — CID 25218617

About 4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide

4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide (PubChem CID 25218617) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 4,5-difluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
• PubChem CID: 25218617
• Molecular Formula: C27H30F2N8O2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.25
• IUPAC Name: 4,5-difluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: CC(C)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC4=C(C=CN4)C(=N3)NC5=CC(=C(C=C5C(=O)N)F)F)OC
• InChI: InChI=1S/C27H30F2N8O2/c1-15(2)36-8-10-37(11-9-36)16-4-5-21(23(12-16)39-3)33-27-34-25-17(6-7-31-25)26(35-27)32-22-14-20(29)19(28)13-18(22)24(30)38/h4-7,12-15H,8-11H2,1-3H3,(H2,30,38)(H3,31,32,33,34,35)
• InChIKey: QESXNQJYKSVPFY-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 124.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: 819

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide?

The IUPAC name of 4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide (CID 25218617) is 4,5-difluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide?

The canonical SMILES for 4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide is CC(C)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC4=C(C=CN4)C(=N3)NC5=CC(=C(C=C5C(=O)N)F)F)OC.

What is the InChIKey of 4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide?

The InChIKey is QESXNQJYKSVPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-15(2)36-8-10-37(11-9-36)16-4-5-21(23(12-16)39-3)33-27-34-25-17(6-7-31-25)26(35-27)32-22-14-20(29)19(28)13-18(22)24(30)38/h4-7,12-15H,8-11H2,1-3H3,(H2,30,38)(H3,31,32,33,34,35).

What are the key properties of 4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide?

4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide has a molecular weight of 536.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide is sourced from PubChem (CID 25218617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).