2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone

C28H31FN8O2 — CID 129012740

About 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone

2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone (PubChem CID 129012740) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 129012740
• Molecular Formula: C28H31FN8O2
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone
• SMILES: C=C(NC)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
• InChI: InChI=1S/C28H31FN8O2/c1-16(30-2)25-19(29)7-6-8-20(25)32-27-18-9-11-31-26(18)34-28(35-27)33-21-14-22-17(13-23(21)39-5)10-12-37(22)24(38)15-36(3)4/h6-9,11,13-14,30H,1,10,12,15H2,2-5H3,(H3,31,32,33,34,35)
• InChIKey: UPHMBETZNCFYDM-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 110.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone (CID 129012740) is 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone is C=C(NC)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12.

What is the InChIKey of 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is UPHMBETZNCFYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-16(30-2)25-19(29)7-6-8-20(25)32-27-18-9-11-31-26(18)34-28(35-27)33-21-14-22-17(13-23(21)39-5)10-12-37(22)24(38)15-36(3)4/h6-9,11,13-14,30H,1,10,12,15H2,2-5H3,(H3,31,32,33,34,35).

What are the key properties of 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone?

2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 530.61 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[6-[[4-[3-fluoro-2-[1-(methylamino)ethenyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 129012740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).