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

C25H22N6O2 — CID 130271143

IUPAC(3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESC[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4OC4CC4)n3)cc21
InChIInChI=1S/C25H22N6O2/c1-25(14-32)13-29-23-17(12-27)9-16(10-19(23)25)20-6-7-28-24(30-20)31-21-8-15(11-26)2-5-22(21)33-18-3-4-18/h2,5-10,18,29,32H,3-4,13-14H2,1H3,(H,28,30,31)/t25-/m1/s1
InChIKeyFUZOISPBFQGDJS-RUZDIDTESA-N
MW438.49 g/mol
LogP3.85
Rot. Bonds6

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

(3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271143) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130271143
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name(3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESC[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4OC4CC4)n3)cc21
InChIInChI=1S/C25H22N6O2/c1-25(14-32)13-29-23-17(12-27)9-16(10-19(23)25)20-6-7-28-24(30-20)31-21-8-15(11-26)2-5-22(21)33-18-3-4-18/h2,5-10,18,29,32H,3-4,13-14H2,1H3,(H,28,30,31)/t25-/m1/s1
InChIKeyFUZOISPBFQGDJS-RUZDIDTESA-N
XLogP3.85
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130271143) is (3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is C[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4OC4CC4)n3)cc21.
What is the InChIKey of (3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is FUZOISPBFQGDJS-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22N6O2/c1-25(14-32)13-29-23-17(12-27)9-16(10-19(23)25)20-6-7-28-24(30-20)31-21-8-15(11-26)2-5-22(21)33-18-3-4-18/h2,5-10,18,29,32H,3-4,13-14H2,1H3,(H,28,30,31)/t25-/m1/s1.
What are the key properties of (3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 438.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).