(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide

C18H17ClFN5OS — CID 90655166

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C18H17ClFN5OS/c1-25(2)7-3-4-15(26)24-16-9-12-17(21-10-22-18(12)27-16)23-11-5-6-14(20)13(19)8-11/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,21,22,23)/b4-3+
InChIKeyYDOVOPCISVCLEX-ONEGZZNKSA-N
MW405.89 g/mol
LogP4.28
Rot. Bonds6

About (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 90655166) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID90655166
Molecular FormulaC18H17ClFN5OS
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C18H17ClFN5OS/c1-25(2)7-3-4-15(26)24-16-9-12-17(21-10-22-18(12)27-16)23-11-5-6-14(20)13(19)8-11/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,21,22,23)/b4-3+
InChIKeyYDOVOPCISVCLEX-ONEGZZNKSA-N
XLogP4.28
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Thienopyrimidine deriv. 20
CID 6539997
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(6-oxo-2-azabicyclo[2.2.2]octan-2-yl)but-2-enamide
CID 90655145
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
N-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2448678
N-(2,5-Dichlorophenyl)-1-{5,6-dimethylthieno[2,3-D]pyrimidin-4-YL}piperidine-4-carboxamide
CID 24979170
5-(4-Chlorophenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54579958
5-(3-Chlorophenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54580946
6-bromo-N-(3-chloro-4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 118734112
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one
CID 25195479
N-(3-Chloro-4-fluorophenyl)-7-{(2E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 25221099
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]but-2-en-1-one
CID 25221214
4-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58116823

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide (CID 90655166) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is YDOVOPCISVCLEX-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H17ClFN5OS/c1-25(2)7-3-4-15(26)24-16-9-12-17(21-10-22-18(12)27-16)23-11-5-6-14(20)13(19)8-11/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,21,22,23)/b4-3+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 405.89 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 90655166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).