(3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C25H25N7O3 — CID 130268788

About (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130268788) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 130268788
• Molecular Formula: C25H25N7O3
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.20
• IUPAC Name: (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: CC(C)(O)COc1ncc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
• InChI: InChI=1S/C25H25N7O3/c1-24(2,34)14-35-22-20(6-15(9-26)11-29-22)32-23-28-5-4-19(31-23)16-7-17(10-27)21-18(8-16)25(3,13-33)12-30-21/h4-8,11,30,33-34H,12-14H2,1-3H3,(H,28,31,32)/t25-/m1/s1
• InChIKey: DESHWJVLUGUQOU-RUZDIDTESA-N
• XLogP: 2.85
• TPSA: 160.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130268788) is (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC(C)(O)COc1ncc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.

What is the InChIKey of (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is DESHWJVLUGUQOU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25N7O3/c1-24(2,34)14-35-22-20(6-15(9-26)11-29-22)32-23-28-5-4-19(31-23)16-7-17(10-27)21-18(8-16)25(3,13-33)12-30-21/h4-8,11,30,33-34H,12-14H2,1-3H3,(H,28,31,32)/t25-/m1/s1.

What are the key properties of (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

(3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 471.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130268788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).