(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one

C58H63FN10O5S2 — CID 160913823

IUPAC(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2cc3c(N[C@H](COCc4cccc(F)c4)c4ccccc4)ncnc3s2)c1.COCCN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C33H32FN5O2S.C25H31N5O3S/c1-39(2)16-8-15-31(40)37-27-14-7-12-25(18-27)30-19-28-32(35-22-36-33(28)42-30)38-29(24-10-4-3-5-11-24)21-41-20-23-9-6-13-26(34)17-23;1-29(13-14-33-2)11-6-9-22(32)30-12-10-19-21(15-30)34-25-23(19)24(26-17-27-25)28-20(16-31)18-7-4-3-5-8-18/h3-15,17-19,22,29H,16,20-21H2,1-2H3,(H,37,40)(H,35,36,38);3-9,17,20,31H,10-16H2,1-2H3,(H,26,27,28)/b15-8+;9-6+/t29-;20-/m11/s1
InChIKeySRDGURMAKGWRCI-BFQZXXLPSA-N
MW1063.34 g/mol
LogP9.78
Rot. Bonds22

About (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one

(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one (PubChem CID 160913823) has the molecular formula C58H63FN10O5S2 and a molecular weight of 1063.34 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
PubChem CID160913823
Molecular FormulaC58H63FN10O5S2
Molecular Weight1063.34 g/mol
Exact Mass1062.44
IUPAC Name(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2cc3c(N[C@H](COCc4cccc(F)c4)c4ccccc4)ncnc3s2)c1.COCCN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIInChI=1S/C33H32FN5O2S.C25H31N5O3S/c1-39(2)16-8-15-31(40)37-27-14-7-12-25(18-27)30-19-28-32(35-22-36-33(28)42-30)38-29(24-10-4-3-5-11-24)21-41-20-23-9-6-13-26(34)17-23;1-29(13-14-33-2)11-6-9-22(32)30-12-10-19-21(15-30)34-25-23(19)24(26-17-27-25)28-20(16-31)18-7-4-3-5-8-18/h3-15,17-19,22,29H,16,20-21H2,1-2H3,(H,37,40)(H,35,36,38);3-9,17,20,31H,10-16H2,1-2H3,(H,26,27,28)/b15-8+;9-6+/t29-;20-/m11/s1
InChIKeySRDGURMAKGWRCI-BFQZXXLPSA-N
XLogP9.78
TPSA170.20 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.34
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one with MolForge

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Related Compounds

(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 49788428
N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 155547174
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 46212908
(E)-4-(dimethylamino)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322496
1-[3-[[(1R)-3-[(3-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 59322500
1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]-[(3-fluorophenyl)methyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 59322528
(E)-1-[3-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322531
(E)-4-(dimethylamino)-N-[4-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide
CID 59322537
(E)-N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 59322550
(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
CID 59322582
(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
CID 59322609
(E)-4-(dimethylamino)-1-[3-[[(1R)-3-[(2-fluorophenyl)methoxy]-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59322665

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one (CID 160913823) is (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one is CN(C)C/C=C/C(=O)Nc1cccc(-c2cc3c(N[C@H](COCc4cccc(F)c4)c4ccccc4)ncnc3s2)c1.COCCN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?
The InChIKey is SRDGURMAKGWRCI-BFQZXXLPSA-N. The full InChI is InChI=1S/C33H32FN5O2S.C25H31N5O3S/c1-39(2)16-8-15-31(40)37-27-14-7-12-25(18-27)30-19-28-32(35-22-36-33(28)42-30)38-29(24-10-4-3-5-11-24)21-41-20-23-9-6-13-26(34)17-23;1-29(13-14-33-2)11-6-9-22(32)30-12-10-19-21(15-30)34-25-23(19)24(26-17-27-25)28-20(16-31)18-7-4-3-5-8-18/h3-15,17-19,22,29H,16,20-21H2,1-2H3,(H,37,40)(H,35,36,38);3-9,17,20,31H,10-16H2,1-2H3,(H,26,27,28)/b15-8+;9-6+/t29-;20-/m11/s1.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?
(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one has a molecular weight of 1063.34 g/mol, XLogP of 9.78, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]but-2-enamide;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 160913823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).