(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

C₂₆H₃₁N₇O₂ — CID 145427981

About (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (PubChem CID 145427981) has the molecular formula C₂₆H₃₁N₇O₂ and a molecular weight of 473.58 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 145427981
• Molecular Formula: C₂₆H₃₁N₇O₂
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.25
• IUPAC Name: (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
• SMILES: CC(C)n1nc(C2CCOCC2)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
• InChI: InChI=1S/C26H31N7O2/c1-16(2)33-23(12-22(32-33)17-5-8-35-9-6-17)31-25-28-7-4-21(30-25)18-10-19(13-27)24-20(11-18)26(3,15-34)14-29-24/h4,7,10-12,16-17,29,34H,5-6,8-9,14-15H2,1-3H3,(H,28,30,31)/t26-/m1/s1
• InChIKey: QPAZNMYRPONIJL-AREMUKBSSA-N
• XLogP: 4.11
• TPSA: 120.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (CID 145427981) is (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is CC(C)n1nc(C2CCOCC2)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.

What is the InChIKey of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The InChIKey is QPAZNMYRPONIJL-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-16(2)33-23(12-22(32-33)17-5-8-35-9-6-17)31-25-28-7-4-21(30-25)18-10-19(13-27)24-20(11-18)26(3,15-34)14-29-24/h4,7,10-12,16-17,29,34H,5-6,8-9,14-15H2,1-3H3,(H,28,30,31)/t26-/m1/s1.

What are the key properties of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile has a molecular weight of 473.58 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145427981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145427981 — identifiers, structure, computed properties (public domain)

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