(3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

C22H26N8O — CID 145428079

IUPAC(3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
SMILESCN(CCO)C[C@@]1(C)CNc2c(C#N)cc(-c3ccnc(Nc4ccn(C)n4)n3)cc21
InChIInChI=1S/C22H26N8O/c1-22(14-29(2)8-9-31)13-25-20-16(12-23)10-15(11-17(20)22)18-4-6-24-21(26-18)27-19-5-7-30(3)28-19/h4-7,10-11,25,31H,8-9,13-14H2,1-3H3,(H,24,26,27,28)/t22-/m1/s1
InChIKeySBDFGUBTFZURIS-JOCHJYFZSA-N
MW418.51 g/mol
LogP2.10
Rot. Bonds7

About (3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

(3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (PubChem CID 145428079) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is (3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
PubChem CID145428079
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name(3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
SMILESCN(CCO)C[C@@]1(C)CNc2c(C#N)cc(-c3ccnc(Nc4ccn(C)n4)n3)cc21
InChIInChI=1S/C22H26N8O/c1-22(14-29(2)8-9-31)13-25-20-16(12-23)10-15(11-17(20)22)18-4-6-24-21(26-18)27-19-5-7-30(3)28-19/h4-7,10-11,25,31H,8-9,13-14H2,1-3H3,(H,24,26,27,28)/t22-/m1/s1
InChIKeySBDFGUBTFZURIS-JOCHJYFZSA-N
XLogP2.10
TPSA114.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-3-(aminomethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428212
5-[2-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569733
(3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428148
(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
3-(hydroxymethyl)-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 146569797
5-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428116
5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N,1-trimethylpyrazole-3-carboxamide
CID 145428092
5-[2-[(6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580882
tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 145427995
5-[2-[[3-tert-butyl-1-(2-hydroxyethyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145427921
(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-4-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428249
5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569758

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (CID 145428079) is (3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is CN(CCO)C[C@@]1(C)CNc2c(C#N)cc(-c3ccnc(Nc4ccn(C)n4)n3)cc21.
What is the InChIKey of (3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
The InChIKey is SBDFGUBTFZURIS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N8O/c1-22(14-29(2)8-9-31)13-25-20-16(12-23)10-15(11-17(20)22)18-4-6-24-21(26-18)27-19-5-7-30(3)28-19/h4-7,10-11,25,31H,8-9,13-14H2,1-3H3,(H,24,26,27,28)/t22-/m1/s1.
What are the key properties of (3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?
(3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile has a molecular weight of 418.51 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145428079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).