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

C22H23N7O — CID 145428148

IUPAC(3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESC[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4ccn(CC5CC5)n4)n3)cc21
InChIInChI=1S/C22H23N7O/c1-22(13-30)12-25-20-16(10-23)8-15(9-17(20)22)18-4-6-24-21(26-18)27-19-5-7-29(28-19)11-14-2-3-14/h4-9,14,25,30H,2-3,11-13H2,1H3,(H,24,26,27,28)/t22-/m1/s1
InChIKeyQXVBDARZUIKOOG-JOCHJYFZSA-N
MW401.47 g/mol
LogP3.04
Rot. Bonds6

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

(3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 145428148) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is (3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID145428148
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name(3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESC[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4ccn(CC5CC5)n4)n3)cc21
InChIInChI=1S/C22H23N7O/c1-22(13-30)12-25-20-16(10-23)8-15(9-17(20)22)18-4-6-24-21(26-18)27-19-5-7-29(28-19)11-14-2-3-14/h4-9,14,25,30H,2-3,11-13H2,1H3,(H,24,26,27,28)/t22-/m1/s1
InChIKeyQXVBDARZUIKOOG-JOCHJYFZSA-N
XLogP3.04
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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-[(5-chloro-1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 146569733
(3S)-3-(aminomethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428212
(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[[5-methyl-1-(oxan-2-ylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428219
5-[2-[[3-chloro-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428089
5-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428116
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
(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
(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
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
(3R)-5-[2-[(1,5-dimethyl-2-oxo-3-pyridinyl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268923

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 145428148) is (3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is C[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4ccn(CC5CC5)n4)n3)cc21.
What is the InChIKey of (3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is QXVBDARZUIKOOG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23N7O/c1-22(13-30)12-25-20-16(10-23)8-15(9-17(20)22)18-4-6-24-21(26-18)27-19-5-7-29(28-19)11-14-2-3-14/h4-9,14,25,30H,2-3,11-13H2,1H3,(H,24,26,27,28)/t22-/m1/s1.
What are the key properties of (3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[[1-(cyclopropylmethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145428148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).