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

C21H24ClFN6OS — CID 90655161

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
SMILESCN(C)CCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H24ClFN6OS/c1-29(2)10-4-9-24-8-3-5-18(30)28-19-12-15-20(25-13-26-21(15)31-19)27-14-6-7-17(23)16(22)11-14/h3,5-7,11-13,24H,4,8-10H2,1-2H3,(H,28,30)(H,25,26,27)/b5-3+
InChIKeyAJCPVYIKALUFSW-HWKANZROSA-N
MW462.98 g/mol
LogP4.26
Rot. Bonds10

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

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide (PubChem CID 90655161) has the molecular formula C21H24ClFN6OS and a molecular weight of 462.98 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
PubChem CID90655161
Molecular FormulaC21H24ClFN6OS
Molecular Weight462.98 g/mol
Exact Mass462.14
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
SMILESCN(C)CCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H24ClFN6OS/c1-29(2)10-4-9-24-8-3-5-18(30)28-19-12-15-20(25-13-26-21(15)31-19)27-14-6-7-17(23)16(22)11-14/h3,5-7,11-13,24H,4,8-10H2,1-2H3,(H,28,30)(H,25,26,27)/b5-3+
InChIKeyAJCPVYIKALUFSW-HWKANZROSA-N
XLogP4.26
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N'-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
CID 18176115
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[(1R,4S)-6-oxo-2-azabicyclo[2.2.2]octan-2-yl]but-2-enamide
CID 86302307
(E)-1-[4-(3-chloro-4-fluoroanilino)-5-propylthieno[2,3-d]pyrimidin-6-yl]-6-(propylamino)hex-4-en-3-one
CID 71025433
4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434081
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[4-hydroxybutyl(methyl)amino]but-2-enamide
CID 148753517
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide (CID 90655161) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide is CN(C)CCCNC/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-[3-(dimethylamino)propylamino]but-2-enamide?
The InChIKey is AJCPVYIKALUFSW-HWKANZROSA-N. The full InChI is InChI=1S/C21H24ClFN6OS/c1-29(2)10-4-9-24-8-3-5-18(30)28-19-12-15-20(25-13-26-21(15)31-19)27-14-6-7-17(23)16(22)11-14/h3,5-7,11-13,24H,4,8-10H2,1-2H3,(H,28,30)(H,25,26,27)/b5-3+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide has a molecular weight of 462.98 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-[3-(dimethylamino)propylamino]but-2-enamide is sourced from PubChem (CID 90655161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).