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

C22H26ClFN6OS — CID 90655170

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide
SMILESCN(C)CCCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C22H26ClFN6OS/c1-29(2)9-5-11-30(3)10-4-6-19(31)28-20-13-16-21(25-14-26-22(16)32-20)27-15-7-8-18(24)17(23)12-15/h4,6-8,12-14H,5,9-11H2,1-3H3,(H,28,31)(H,25,26,27)/b6-4+
InChIKeyQYLCQESZNMYESM-GQCTYLIASA-N
MW477.01 g/mol
LogP4.61
Rot. Bonds10

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

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide (PubChem CID 90655170) has the molecular formula C22H26ClFN6OS and a molecular weight of 477.01 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide
PubChem CID90655170
Molecular FormulaC22H26ClFN6OS
Molecular Weight477.01 g/mol
Exact Mass476.16
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide
SMILESCN(C)CCCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C22H26ClFN6OS/c1-29(2)9-5-11-30(3)10-4-6-19(31)28-20-13-16-21(25-14-26-22(16)32-20)27-15-7-8-18(24)17(23)12-15/h4,6-8,12-14H,5,9-11H2,1-3H3,(H,28,31)(H,25,26,27)/b6-4+
InChIKeyQYLCQESZNMYESM-GQCTYLIASA-N
XLogP4.61
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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)propyl-methylamino]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide (CID 90655170) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]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)propyl-methylamino]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide is CN(C)CCCN(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-[3-(dimethylamino)propyl-methylamino]but-2-enamide?
The InChIKey is QYLCQESZNMYESM-GQCTYLIASA-N. The full InChI is InChI=1S/C22H26ClFN6OS/c1-29(2)9-5-11-30(3)10-4-6-19(31)28-20-13-16-21(25-14-26-22(16)32-20)27-15-7-8-18(24)17(23)12-15/h4,6-8,12-14H,5,9-11H2,1-3H3,(H,28,31)(H,25,26,27)/b6-4+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide has a molecular weight of 477.01 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 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)propyl-methylamino]but-2-enamide is sourced from PubChem (CID 90655170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).