4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C29H35FN8O2 — CID 70866589

About 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 70866589) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 70866589
• Molecular Formula: C29H35FN8O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.29
• IUPAC Name: 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1nc2c(c(Nc3cc(F)ccc3C(N)=O)n1)CCN2
• InChI: InChI=1S/C29H35FN8O2/c1-40-25-17-20(38-14-9-19(10-15-38)37-12-2-3-13-37)5-7-23(25)34-29-35-27-22(8-11-32-27)28(36-29)33-24-16-18(30)4-6-21(24)26(31)39/h4-7,16-17,19H,2-3,8-15H2,1H3,(H2,31,39)(H3,32,33,34,35,36)
• InChIKey: NOMCQGAQNQRWLC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 120.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 70866589) is 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1nc2c(c(Nc3cc(F)ccc3C(N)=O)n1)CCN2.

What is the InChIKey of 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is NOMCQGAQNQRWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2/c1-40-25-17-20(38-14-9-19(10-15-38)37-12-2-3-13-37)5-7-23(25)34-29-35-27-22(8-11-32-27)28(36-29)33-24-16-18(30)4-6-21(24)26(31)39/h4-7,16-17,19H,2-3,8-15H2,1H3,(H2,31,39)(H3,32,33,34,35,36).

What are the key properties of 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 546.65 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 70866589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).