5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide

C23H20ClFN6O2S — CID 24738188

IUPAC5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C23H20ClFN6O2S/c24-16-11-14(3-6-17(16)25)29-21-18-19(26)20(34-23(18)28-12-27-21)22(32)30-13-1-4-15(5-2-13)31-7-9-33-10-8-31/h1-6,11-12H,7-10,26H2,(H,30,32)(H,27,28,29)
InChIKeyMQRAMJIRHMJUGF-UHFFFAOYSA-N
MW498.97 g/mol
LogP4.90
Rot. Bonds5

About 5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24738188) has the molecular formula C23H20ClFN6O2S and a molecular weight of 498.97 g/mol. Its IUPAC name is 5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24738188
Molecular FormulaC23H20ClFN6O2S
Molecular Weight498.97 g/mol
Exact Mass498.10
IUPAC Name5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C23H20ClFN6O2S/c24-16-11-14(3-6-17(16)25)29-21-18-19(26)20(34-23(18)28-12-27-21)22(32)30-13-1-4-15(5-2-13)31-7-9-33-10-8-31/h1-6,11-12H,7-10,26H2,(H,30,32)(H,27,28,29)
InChIKeyMQRAMJIRHMJUGF-UHFFFAOYSA-N
XLogP4.90
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4151217
4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153078
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867
N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4156050
3-amino-N-(3-chloro-4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 16762341
5-amino-N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-4-(4-fluoro-3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 71100956
1-amino-N-(4-chlorophenyl)-7-methyl-5-morpholin-4-yl-8,9-dihydro-6H-thieno[2,3-c][2,7]naphthyridine-2-carboxamide
CID 39035691
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
N-(3-chloro-4-fluorophenyl)-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66504421
[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 58774614
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 67358114
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]-5-hydroxypent-2-en-1-one
CID 66900147

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 24738188) is 5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide is Nc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)sc2ncnc(Nc3ccc(F)c(Cl)c3)c12.
What is the InChIKey of 5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MQRAMJIRHMJUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O2S/c24-16-11-14(3-6-17(16)25)29-21-18-19(26)20(34-23(18)28-12-27-21)22(32)30-13-1-4-15(5-2-13)31-7-9-33-10-8-31/h1-6,11-12H,7-10,26H2,(H,30,32)(H,27,28,29).
What are the key properties of 5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 498.97 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24738188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).