5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

C28H33FN8O2 — CID 25218619

About 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 25218619) has the molecular formula C28H33FN8O2 and a molecular weight of 532.62 g/mol. Its IUPAC name is 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 25218619
• Molecular Formula: C28H33FN8O2
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.27
• IUPAC Name: 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12
• InChI: InChI=1S/C28H33FN8O2/c1-17(2)36-11-13-37(14-12-36)19-6-8-23(24(16-19)39-4)33-28-34-25-20(9-10-31-25)26(35-28)32-22-7-5-18(29)15-21(22)27(38)30-3/h5-10,15-17H,11-14H2,1-4H3,(H,30,38)(H3,31,32,33,34,35)
• InChIKey: OTUVWYSSKZWHPS-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 110.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 25218619) is 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12.

What is the InChIKey of 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is OTUVWYSSKZWHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O2/c1-17(2)36-11-13-37(14-12-36)19-6-8-23(24(16-19)39-4)33-28-34-25-20(9-10-31-25)26(35-28)32-22-7-5-18(29)15-21(22)27(38)30-3/h5-10,15-17H,11-14H2,1-4H3,(H,30,38)(H3,31,32,33,34,35).

What are the key properties of 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 532.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 25218619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).