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

C29H35FN8O3 — CID 25218622

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

5-fluoro-N-(2-hydroxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218622) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is 5-fluoro-N-(2-hydroxyethyl)-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: 5-fluoro-N-(2-hydroxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218622
• Molecular Formula: C29H35FN8O3
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.28
• IUPAC Name: 5-fluoro-N-(2-hydroxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NCCO)c2cc[nH]c2n1
• InChI: InChI=1S/C29H35FN8O3/c1-18(2)37-11-13-38(14-12-37)20-5-7-24(25(17-20)41-3)34-29-35-26-21(8-9-31-26)27(36-29)33-23-6-4-19(30)16-22(23)28(40)32-10-15-39/h4-9,16-18,39H,10-15H2,1-3H3,(H,32,40)(H3,31,33,34,35,36)
• InChIKey: SLOHQMPCYXWRKN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 130.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-N-(2-hydroxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218622) is 5-fluoro-N-(2-hydroxyethyl)-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 5-fluoro-N-(2-hydroxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 5-fluoro-N-(2-hydroxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NCCO)c2cc[nH]c2n1.

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

The InChIKey is SLOHQMPCYXWRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-18(2)37-11-13-38(14-12-37)20-5-7-24(25(17-20)41-3)34-29-35-26-21(8-9-31-26)27(36-29)33-23-6-4-19(30)16-22(23)28(40)32-10-15-39/h4-9,16-18,39H,10-15H2,1-3H3,(H,32,40)(H3,31,33,34,35,36).

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

5-fluoro-N-(2-hydroxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 562.65 g/mol, XLogP of 3.85, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(2-hydroxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).