2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

C28H30FN7O3 — CID 78243742

About 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide (PubChem CID 78243742) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
• PubChem CID: 78243742
• Molecular Formula: C28H30FN7O3
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1c(F)cccc1Nc1nc(Cc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
• InChI: InChI=1S/C28H30FN7O3/c1-30-28(38)25-19(29)6-5-7-20(25)32-27-18-8-10-31-26(18)33-23(34-27)14-17-12-21-16(13-22(17)39-4)9-11-36(21)24(37)15-35(2)3/h5-8,10,12-13H,9,11,14-15H2,1-4H3,(H,30,38)(H2,31,32,33,34)
• InChIKey: TUEXVOMKSWRPGC-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide (CID 78243742) is 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide.

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

The canonical SMILES for 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is CNC(=O)c1c(F)cccc1Nc1nc(Cc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12.

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

The InChIKey is TUEXVOMKSWRPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-30-28(38)25-19(29)6-5-7-20(25)32-27-18-8-10-31-26(18)33-23(34-27)14-17-12-21-16(13-22(17)39-4)9-11-36(21)24(37)15-35(2)3/h5-8,10,12-13H,9,11,14-15H2,1-4H3,(H,30,38)(H2,31,32,33,34).

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

2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide has a molecular weight of 531.59 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 78243742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).