(2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane

C55H71Cl2FN14O5 — CID 167559777

IUPAC(2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane
SMILESCC1(C)CC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC(C)(C)O1.CC[C@@H](C#N)NC(=O)c1ccc(-c2nc(NC(=CN)/C=N/C3CC(C)(C)OC(C)(C)C3)ncc2Cl)cc1.CC[C@H](N)C#N.[2H]CF
InChIInChI=1S/C27H34ClN7O2.C23H26ClN5O3.C4H8N2.CH3F/c1-6-19(13-29)33-24(36)18-9-7-17(8-10-18)23-22(28)16-32-25(35-23)34-21(14-30)15-31-20-11-26(2,3)37-27(4,5)12-20;1-22(2)9-17(10-23(3,4)32-22)29-13-16(11-26-29)27-21-25-12-18(24)19(28-21)14-5-7-15(8-6-14)20(30)31;1-2-4(6)3-5;1-2/h7-10,14-16,19-20H,6,11-12,30H2,1-5H3,(H,33,36)(H,32,34,35);5-8,11-13,17H,9-10H2,1-4H3,(H,30,31)(H,25,27,28);4H,2,6H2,1H3;1H3/b21-14?,31-15+;;;/t19-;;4-;/m0.0./s1/i;;;1D
InChIKeyCNALTWJZLJJCKJ-IANWJMQWSA-N
MW1099.18 g/mol
LogP11.02
Rot. Bonds14

About (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane

(2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane (PubChem CID 167559777) has the molecular formula C55H71Cl2FN14O5 and a molecular weight of 1099.18 g/mol. Its IUPAC name is (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane.

Molecular Properties

Compound Name(2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane
PubChem CID167559777
Molecular FormulaC55H71Cl2FN14O5
Molecular Weight1099.18 g/mol
Exact Mass1097.52
IUPAC Name(2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane
SMILESCC1(C)CC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC(C)(C)O1.CC[C@@H](C#N)NC(=O)c1ccc(-c2nc(NC(=CN)/C=N/C3CC(C)(C)OC(C)(C)C3)ncc2Cl)cc1.CC[C@H](N)C#N.[2H]CF
InChIInChI=1S/C27H34ClN7O2.C23H26ClN5O3.C4H8N2.CH3F/c1-6-19(13-29)33-24(36)18-9-7-17(8-10-18)23-22(28)16-32-25(35-23)34-21(14-30)15-31-20-11-26(2,3)37-27(4,5)12-20;1-22(2)9-17(10-23(3,4)32-22)29-13-16(11-26-29)27-21-25-12-18(24)19(28-21)14-5-7-15(8-6-14)20(30)31;1-2-4(6)3-5;1-2/h7-10,14-16,19-20H,6,11-12,30H2,1-5H3,(H,33,36)(H,32,34,35);5-8,11-13,17H,9-10H2,1-4H3,(H,30,31)(H,25,27,28);4H,2,6H2,1H3;1H3/b21-14?,31-15+;;;/t19-;;4-;/m0.0./s1/i;;;1D
InChIKeyCNALTWJZLJJCKJ-IANWJMQWSA-N
XLogP11.02
TPSA290.28 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001099.18
LogP ≤ 511.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane 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-(2,2-Dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid
CID 150635596
4-[5-Chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoic acid
CID 151216828
2-Fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 151845890
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
Lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride
CID 167584219
deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
CID 167663047
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-(3,3,3-trifluoropropyl)benzamide;3,3,3-trifluoropropan-1-amine
CID 167676982
4-[2-[[1-(2-Amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]benzoic acid
CID 148649828
4-[5-Chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 149124007
4-[2-[[1-[1-(2-Hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 149859368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane?
The IUPAC name of (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane (CID 167559777) is (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane.
What is the SMILES notation for (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane?
The canonical SMILES for (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane is CC1(C)CC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC(C)(C)O1.CC[C@@H](C#N)NC(=O)c1ccc(-c2nc(NC(=CN)/C=N/C3CC(C)(C)OC(C)(C)C3)ncc2Cl)cc1.CC[C@H](N)C#N.[2H]CF.
What is the InChIKey of (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane?
The InChIKey is CNALTWJZLJJCKJ-IANWJMQWSA-N. The full InChI is InChI=1S/C27H34ClN7O2.C23H26ClN5O3.C4H8N2.CH3F/c1-6-19(13-29)33-24(36)18-9-7-17(8-10-18)23-22(28)16-32-25(35-23)34-21(14-30)15-31-20-11-26(2,3)37-27(4,5)12-20;1-22(2)9-17(10-23(3,4)32-22)29-13-16(11-26-29)27-21-25-12-18(24)19(28-21)14-5-7-15(8-6-14)20(30)31;1-2-4(6)3-5;1-2/h7-10,14-16,19-20H,6,11-12,30H2,1-5H3,(H,33,36)(H,32,34,35);5-8,11-13,17H,9-10H2,1-4H3,(H,30,31)(H,25,27,28);4H,2,6H2,1H3;1H3/b21-14?,31-15+;;;/t19-;;4-;/m0.0./s1/i;;;1D.
What are the key properties of (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane?
(2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane has a molecular weight of 1099.18 g/mol, XLogP of 11.02, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanenitrile;4-[2-[[1-amino-3-(2,2,6,6-tetramethyloxan-4-yl)iminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide;4-[5-chloro-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;deuterio(fluoro)methane is sourced from PubChem (CID 167559777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).