tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde

C71H87Cl2F3N14O5 — CID 160996274

IUPACtert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCN(C)C/C=C/C(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C36H44ClN7O3.C31H36ClN7O.C2HF3O.C2H6/c1-36(2,3)47-35(46)44(23-24-15-17-25(18-16-24)40-32(45)14-9-19-43(4)5)27-11-8-10-26(20-27)41-34-39-22-30(37)33(42-34)29-21-38-31-13-7-6-12-28(29)31;1-39(2)16-6-11-29(40)36-22-14-12-21(13-15-22)18-33-23-7-5-8-24(17-23)37-31-35-20-27(32)30(38-31)26-19-34-28-10-4-3-9-25(26)28;3-2(4,5)1-6;1-2/h6-7,9,12-18,21-22,26-27,38H,8,10-11,19-20,23H2,1-5H3,(H,40,45)(H,39,41,42);3-4,6,9-15,19-20,23-24,33-34H,5,7-8,16-18H2,1-2H3,(H,36,40)(H,35,37,38);1H;1-2H3/b14-9+;11-6+;;/t26-,27+;23-,24+;;/m10../s1/i;;;1D
InChIKeyTVHCBFJKJSKIQN-SSXXOJDLSA-N
MW1345.48 g/mol
LogP15.12
Rot. Bonds20

About tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde

tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 160996274) has the molecular formula C71H87Cl2F3N14O5 and a molecular weight of 1345.48 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde
PubChem CID160996274
Molecular FormulaC71H87Cl2F3N14O5
Molecular Weight1345.48 g/mol
Exact Mass1343.64
IUPAC Nametert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCN(C)C/C=C/C(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C36H44ClN7O3.C31H36ClN7O.C2HF3O.C2H6/c1-36(2,3)47-35(46)44(23-24-15-17-25(18-16-24)40-32(45)14-9-19-43(4)5)27-11-8-10-26(20-27)41-34-39-22-30(37)33(42-34)29-21-38-31-13-7-6-12-28(29)31;1-39(2)16-6-11-29(40)36-22-14-12-21(13-15-22)18-33-23-7-5-8-24(17-23)37-31-35-20-27(32)30(38-31)26-19-34-28-10-4-3-9-25(26)28;3-2(4,5)1-6;1-2/h6-7,9,12-18,21-22,26-27,38H,8,10-11,19-20,23H2,1-5H3,(H,40,45)(H,39,41,42);3-4,6,9-15,19-20,23-24,33-34H,5,7-8,16-18H2,1-2H3,(H,36,40)(H,35,37,38);1H;1-2H3/b14-9+;11-6+;;/t26-,27+;23-,24+;;/m10../s1/i;;;1D
InChIKeyTVHCBFJKJSKIQN-SSXXOJDLSA-N
XLogP15.12
TPSA230.52 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001345.48
LogP ≤ 515.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

(E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
CID 156564349
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-[methoxy(methyl)amino]but-2-enoyl]amino]benzamide
CID 122536757
(E)-N-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025398
benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 162139049
N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 118034087
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 157287767
tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate
CID 118425898
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 122534345
(E)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255405
3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid
CID 118417648
tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;methane;prop-2-enoyl chloride
CID 159051566
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-fluorobenzamide
CID 160618484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 160996274) is tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde is CN(C)C/C=C/C(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is TVHCBFJKJSKIQN-SSXXOJDLSA-N. The full InChI is InChI=1S/C36H44ClN7O3.C31H36ClN7O.C2HF3O.C2H6/c1-36(2,3)47-35(46)44(23-24-15-17-25(18-16-24)40-32(45)14-9-19-43(4)5)27-11-8-10-26(20-27)41-34-39-22-30(37)33(42-34)29-21-38-31-13-7-6-12-28(29)31;1-39(2)16-6-11-29(40)36-22-14-12-21(13-15-22)18-33-23-7-5-8-24(17-23)37-31-35-20-27(32)30(38-31)26-19-34-28-10-4-3-9-25(26)28;3-2(4,5)1-6;1-2/h6-7,9,12-18,21-22,26-27,38H,8,10-11,19-20,23H2,1-5H3,(H,40,45)(H,39,41,42);3-4,6,9-15,19-20,23-24,33-34H,5,7-8,16-18H2,1-2H3,(H,36,40)(H,35,37,38);1H;1-2H3/b14-9+;11-6+;;/t26-,27+;23-,24+;;/m10../s1/i;;;1D.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde?
tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1345.48 g/mol, XLogP of 15.12, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]carbamate;(E)-N-[4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]-4-(dimethylamino)but-2-enamide;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160996274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).