(E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride

C33H31Cl2F3N6O2 — CID 123684215

IUPAC(E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride
SMILESC=CC(=O)Nc1ccc(C(NC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5cc(/C=C/CC(=O)Cl)ccc45)n3)C2)C(F)(F)F)cc1
InChIInChI=1S/C33H31Cl2F3N6O2/c1-2-29(46)41-21-12-10-20(11-13-21)31(33(36,37)38)42-22-6-4-7-23(16-22)43-32-40-18-26(34)30(44-32)25-17-39-27-15-19(9-14-24(25)27)5-3-8-28(35)45/h2-3,5,9-15,17-18,22-23,31,39,42H,1,4,6-8,16H2,(H,41,46)(H,40,43,44)/b5-3+
InChIKeyQHFHDHBHHJUUOY-HWKANZROSA-N
MW671.55 g/mol
LogP8.19
Rot. Bonds11

About (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride

(E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride (PubChem CID 123684215) has the molecular formula C33H31Cl2F3N6O2 and a molecular weight of 671.55 g/mol. Its IUPAC name is (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride.

Molecular Properties

Compound Name(E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride
PubChem CID123684215
Molecular FormulaC33H31Cl2F3N6O2
Molecular Weight671.55 g/mol
Exact Mass670.18
IUPAC Name(E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride
SMILESC=CC(=O)Nc1ccc(C(NC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5cc(/C=C/CC(=O)Cl)ccc45)n3)C2)C(F)(F)F)cc1
InChIInChI=1S/C33H31Cl2F3N6O2/c1-2-29(46)41-21-12-10-20(11-13-21)31(33(36,37)38)42-22-6-4-7-23(16-22)43-32-40-18-26(34)30(44-32)25-17-39-27-15-19(9-14-24(25)27)5-3-8-28(35)45/h2-3,5,9-15,17-18,22-23,31,39,42H,1,4,6-8,16H2,(H,41,46)(H,40,43,44)/b5-3+
InChIKeyQHFHDHBHHJUUOY-HWKANZROSA-N
XLogP8.19
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.55
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride with MolForge

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Related Compounds

Thz1
CID 73602827
Thz531
CID 118025540
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 119081415
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(methylamino)ethanone
CID 44440228
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 78357763
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 91754660
(S,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118033814
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 124134227
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 134543415
N-(5-(4-Chloro-2-(4-(4-methylpiperazin-1-yl)phenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylphenyl)acrylamide
CID 146401354
N-(2-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-oxoethyl)acetamide
CID 11560956

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride?
The IUPAC name of (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride (CID 123684215) is (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride.
What is the SMILES notation for (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride?
The canonical SMILES for (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride is C=CC(=O)Nc1ccc(C(NC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5cc(/C=C/CC(=O)Cl)ccc45)n3)C2)C(F)(F)F)cc1.
What is the InChIKey of (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride?
The InChIKey is QHFHDHBHHJUUOY-HWKANZROSA-N. The full InChI is InChI=1S/C33H31Cl2F3N6O2/c1-2-29(46)41-21-12-10-20(11-13-21)31(33(36,37)38)42-22-6-4-7-23(16-22)43-32-40-18-26(34)30(44-32)25-17-39-27-15-19(9-14-24(25)27)5-3-8-28(35)45/h2-3,5,9-15,17-18,22-23,31,39,42H,1,4,6-8,16H2,(H,41,46)(H,40,43,44)/b5-3+.
What are the key properties of (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride?
(E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride has a molecular weight of 671.55 g/mol, XLogP of 8.19, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[5-chloro-2-[[3-[[2,2,2-trifluoro-1-[4-(prop-2-enoylamino)phenyl]ethyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-1H-indol-6-yl]but-3-enoyl chloride is sourced from PubChem (CID 123684215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).