azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile

C50H58N16O3 — CID 167563938

IUPACazetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
SMILESCc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)O)cc1.N#CC1CNC1
InChIInChI=1S/C25H28N8O.C21H24N6O2.C4H6N2/c1-17-12-27-25(29-21-13-28-33(16-21)22-7-9-31(2)10-8-22)30-23(17)19-3-5-20(6-4-19)24(34)32-14-18(11-26)15-32;1-14-11-22-21(25-19(14)15-3-5-16(6-4-15)20(28)29)24-17-12-23-27(13-17)18-7-9-26(2)10-8-18;5-1-4-2-6-3-4/h3-6,12-13,16,18,22H,7-10,14-15H2,1-2H3,(H,27,29,30);3-6,11-13,18H,7-10H2,1-2H3,(H,28,29)(H,22,24,25);4,6H,2-3H2
InChIKeyFAIVXHLSKJPPBM-UHFFFAOYSA-N
MW931.12 g/mol
LogP6.34
Rot. Bonds10

About azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile

azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile (PubChem CID 167563938) has the molecular formula C50H58N16O3 and a molecular weight of 931.12 g/mol. Its IUPAC name is azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Nameazetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
PubChem CID167563938
Molecular FormulaC50H58N16O3
Molecular Weight931.12 g/mol
Exact Mass930.49
IUPAC Nameazetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
SMILESCc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)O)cc1.N#CC1CNC1
InChIInChI=1S/C25H28N8O.C21H24N6O2.C4H6N2/c1-17-12-27-25(29-21-13-28-33(16-21)22-7-9-31(2)10-8-22)30-23(17)19-3-5-20(6-4-19)24(34)32-14-18(11-26)15-32;1-14-11-22-21(25-19(14)15-3-5-16(6-4-15)20(28)29)24-17-12-23-27(13-17)18-7-9-26(2)10-8-18;5-1-4-2-6-3-4/h3-6,12-13,16,18,22H,7-10,14-15H2,1-2H3,(H,27,29,30);3-6,11-13,18H,7-10H2,1-2H3,(H,28,29)(H,22,24,25);4,6H,2-3H2
InChIKeyFAIVXHLSKJPPBM-UHFFFAOYSA-N
XLogP6.34
TPSA234.96 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.12
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile with MolForge

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Related Compounds

4-[2-[[1-[1-(1-Fluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 149655211
4-[2-[[1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
CID 149975013
4-[5-Fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150168061
4-[2-[[1-[1-(2,2-Difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 150461761
4-[2-[[1-[1-(2,2-Dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid
CID 150635596
4-[5-Methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 151817593
N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 154930999
4-methoxycarbonylbenzoic acid;4-(methylcarbamoyl)benzoic acid;methyl 4-(methylcarbamoyl)benzoate;1-N-methyl-4-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,4-dicarboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 160571192
2-[[4-[6-[(4-Cyano-2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 162517509
4-[5-Methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 165161651
4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine
CID 167531775
lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 167560176

Frequently Asked Questions

What is the IUPAC name of azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?
The IUPAC name of azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile (CID 167563938) is azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile.
What is the SMILES notation for azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?
The canonical SMILES for azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile is Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(C(=O)O)cc1.N#CC1CNC1.
What is the InChIKey of azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?
The InChIKey is FAIVXHLSKJPPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O.C21H24N6O2.C4H6N2/c1-17-12-27-25(29-21-13-28-33(16-21)22-7-9-31(2)10-8-22)30-23(17)19-3-5-20(6-4-19)24(34)32-14-18(11-26)15-32;1-14-11-22-21(25-19(14)15-3-5-16(6-4-15)20(28)29)24-17-12-23-27(13-17)18-7-9-26(2)10-8-18;5-1-4-2-6-3-4/h3-6,12-13,16,18,22H,7-10,14-15H2,1-2H3,(H,27,29,30);3-6,11-13,18H,7-10H2,1-2H3,(H,28,29)(H,22,24,25);4,6H,2-3H2.
What are the key properties of azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?
azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile has a molecular weight of 931.12 g/mol, XLogP of 6.34, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-3-carbonitrile;4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 167563938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).