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

C26H26N6O3 — CID 130270771

IUPAC(3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC(C)(O)COc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C26H26N6O3/c1-25(2,34)15-35-22-5-4-16(11-27)8-21(22)32-24-29-7-6-20(31-24)17-9-18(12-28)23-19(10-17)26(3,14-33)13-30-23/h4-10,30,33-34H,13-15H2,1-3H3,(H,29,31,32)/t26-/m1/s1
InChIKeyJMYGNLMTXZTKNC-AREMUKBSSA-N
MW470.53 g/mol
LogP3.46
Rot. Bonds7

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

(3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270771) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is (3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]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)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130270771
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name(3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC(C)(O)COc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C26H26N6O3/c1-25(2,34)15-35-22-5-4-16(11-27)8-21(22)32-24-29-7-6-20(31-24)17-9-18(12-28)23-19(10-17)26(3,14-33)13-30-23/h4-10,30,33-34H,13-15H2,1-3H3,(H,29,31,32)/t26-/m1/s1
InChIKeyJMYGNLMTXZTKNC-AREMUKBSSA-N
XLogP3.46
TPSA147.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]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)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270771) is (3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]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)anilino]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)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC(C)(O)COc1ccc(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)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is JMYGNLMTXZTKNC-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-25(2,34)15-35-22-5-4-16(11-27)8-21(22)32-24-29-7-6-20(31-24)17-9-18(12-28)23-19(10-17)26(3,14-33)13-30-23/h4-10,30,33-34H,13-15H2,1-3H3,(H,29,31,32)/t26-/m1/s1.
What are the key properties of (3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 470.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).