5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C29H33FN8O3 — CID 59442032

About 5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 59442032) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 59442032
• Molecular Formula: C29H33FN8O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: 5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C29H33FN8O3/c1-40-25-17-20(37-10-7-19(8-11-37)38-12-14-41-15-13-38)3-5-24(25)34-29-35-27-21(6-9-32-27)28(36-29)33-23-4-2-18(30)16-22(23)26(31)39/h2-6,9,16-17,19H,7-8,10-15H2,1H3,(H2,31,39)(H3,32,33,34,35,36)
• InChIKey: DTQITAUBRNSZET-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 133.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 59442032) is 5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

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

The canonical SMILES for 5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1.

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

The InChIKey is DTQITAUBRNSZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-40-25-17-20(37-10-7-19(8-11-37)38-12-14-41-15-13-38)3-5-24(25)34-29-35-27-21(6-9-32-27)28(36-29)33-23-4-2-18(30)16-22(23)26(31)39/h2-6,9,16-17,19H,7-8,10-15H2,1H3,(H2,31,39)(H3,32,33,34,35,36).

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

5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 560.63 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 59442032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).