5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C27H28FN7O2 — CID 138580795

About 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580795) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 138580795
• Molecular Formula: C27H28FN7O2
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.23
• IUPAC Name: 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: CN(C)CC(=O)N1CCc2c1ccc(Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)c2F
• InChI: InChI=1S/C27H28FN7O2/c1-27(15-36)14-31-25-17(12-29)10-16(11-19(25)27)20-6-8-30-26(32-20)33-21-4-5-22-18(24(21)28)7-9-35(22)23(37)13-34(2)3/h4-6,8,10-11,31,36H,7,9,13-15H2,1-3H3,(H,30,32,33)
• InChIKey: NCJRZKDRPDEBPC-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 117.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580795) is 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CN(C)CC(=O)N1CCc2c1ccc(Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)c2F.

What is the InChIKey of 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is NCJRZKDRPDEBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-27(15-36)14-31-25-17(12-29)10-16(11-19(25)27)20-6-8-30-26(32-20)33-21-4-5-22-18(24(21)28)7-9-35(22)23(37)13-34(2)3/h4-6,8,10-11,31,36H,7,9,13-15H2,1-3H3,(H,30,32,33).

What are the key properties of 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 501.57 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[1-[2-(dimethylamino)acetyl]-4-fluoro-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).