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

C20H21ClFN5OS — CID 90655167

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C20H21ClFN5OS/c1-3-27(4-2)9-5-6-17(28)26-18-11-14-19(23-12-24-20(14)29-18)25-13-7-8-16(22)15(21)10-13/h5-8,10-12H,3-4,9H2,1-2H3,(H,26,28)(H,23,24,25)/b6-5+
InChIKeyXVVRDQPLQNJHAW-AATRIKPKSA-N
MW433.94 g/mol
LogP5.06
Rot. Bonds8

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

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide (PubChem CID 90655167) has the molecular formula C20H21ClFN5OS and a molecular weight of 433.94 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide
PubChem CID90655167
Molecular FormulaC20H21ClFN5OS
Molecular Weight433.94 g/mol
Exact Mass433.11
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C20H21ClFN5OS/c1-3-27(4-2)9-5-6-17(28)26-18-11-14-19(23-12-24-20(14)29-18)25-13-7-8-16(22)15(21)10-13/h5-8,10-12H,3-4,9H2,1-2H3,(H,26,28)(H,23,24,25)/b6-5+
InChIKeyXVVRDQPLQNJHAW-AATRIKPKSA-N
XLogP5.06
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide (CID 90655167) is (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide is CCN(CC)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-(diethylamino)but-2-enamide?
The InChIKey is XVVRDQPLQNJHAW-AATRIKPKSA-N. The full InChI is InChI=1S/C20H21ClFN5OS/c1-3-27(4-2)9-5-6-17(28)26-18-11-14-19(23-12-24-20(14)29-18)25-13-7-8-16(22)15(21)10-13/h5-8,10-12H,3-4,9H2,1-2H3,(H,26,28)(H,23,24,25)/b6-5+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide has a molecular weight of 433.94 g/mol, XLogP of 5.06, 8 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-(diethylamino)but-2-enamide is sourced from PubChem (CID 90655167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).