2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C30H33FN8O3 — CID 25218591

About 2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218591) has the molecular formula C30H33FN8O3 and a molecular weight of 572.65 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218591
• Molecular Formula: C30H33FN8O3
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.27
• IUPAC Name: 2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCCCC1)CCC2
• InChI: InChI=1S/C30H33FN8O3/c1-42-24-15-18-7-6-14-39(25(40)17-38-12-3-2-4-13-38)23(18)16-22(24)35-30-36-28-19(10-11-33-28)29(37-30)34-21-9-5-8-20(31)26(21)27(32)41/h5,8-11,15-16H,2-4,6-7,12-14,17H2,1H3,(H2,32,41)(H3,33,34,35,36,37)
• InChIKey: OTTBPQUZNFGLAM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 141.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218591) is 2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

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

The canonical SMILES for 2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCCCC1)CCC2.

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

The InChIKey is OTTBPQUZNFGLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O3/c1-42-24-15-18-7-6-14-39(25(40)17-38-12-3-2-4-13-38)23(18)16-22(24)35-30-36-28-19(10-11-33-28)29(37-30)34-21-9-5-8-20(31)26(21)27(32)41/h5,8-11,15-16H,2-4,6-7,12-14,17H2,1H3,(H2,32,41)(H3,33,34,35,36,37).

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

2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 572.65 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[[6-methoxy-1-(2-piperidin-1-ylacetyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).