3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

C25H24N6O3 — CID 138580874

About 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580874) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 138580874
• Molecular Formula: C25H24N6O3
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.19
• IUPAC Name: 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: COc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)NC(=O)CC2
• InChI: InChI=1S/C25H24N6O3/c1-25(13-32)12-28-23-16(11-26)7-15(8-17(23)25)18-5-6-27-24(30-18)31-20-10-19-14(9-21(20)34-2)3-4-22(33)29-19/h5-10,28,32H,3-4,12-13H2,1-2H3,(H,29,33)(H,27,30,31)
• InChIKey: HRQQCVBKYKBJGM-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580874) is 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)NC(=O)CC2.

What is the InChIKey of 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is HRQQCVBKYKBJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-25(13-32)12-28-23-16(11-26)7-15(8-17(23)25)18-5-6-27-24(30-18)31-20-10-19-14(9-21(20)34-2)3-4-22(33)29-19/h5-10,28,32H,3-4,12-13H2,1-2H3,(H,29,33)(H,27,30,31).

What are the key properties of 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 456.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-5-[2-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).