2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide

C29H33FN8O3S — CID 143761131

About 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide

2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide (PubChem CID 143761131) has the molecular formula C29H33FN8O3S and a molecular weight of 592.70 g/mol. Its IUPAC name is 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 143761131
• Molecular Formula: C29H33FN8O3S
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(=O)NC(C)C)c3ccn(S)c3n1)N(C(=O)CN(C)C)CC2
• InChI: InChI=1S/C29H33FN8O3S/c1-16(2)31-28(40)25-19(30)7-6-8-20(25)32-26-18-10-12-38(42)27(18)35-29(34-26)33-21-14-22-17(13-23(21)41-5)9-11-37(22)24(39)15-36(3)4/h6-8,10,12-14,16,42H,9,11,15H2,1-5H3,(H,31,40)(H2,32,33,34,35)
• InChIKey: YRYYWBNGRVNNGY-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 116.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide (CID 143761131) is 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide is COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(=O)NC(C)C)c3ccn(S)c3n1)N(C(=O)CN(C)C)CC2.

What is the InChIKey of 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide?

The InChIKey is YRYYWBNGRVNNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3S/c1-16(2)31-28(40)25-19(30)7-6-8-20(25)32-26-18-10-12-38(42)27(18)35-29(34-26)33-21-14-22-17(13-23(21)41-5)9-11-37(22)24(39)15-36(3)4/h6-8,10,12-14,16,42H,9,11,15H2,1-5H3,(H,31,40)(H2,32,33,34,35).

What are the key properties of 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide?

2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide has a molecular weight of 592.70 g/mol, XLogP of 4.35, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 143761131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).