4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

C22H23ClFN5O2S — CID 57434064

IUPAC4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)C(C)N1CCC(NC(=O)c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIInChI=1S/C22H23ClFN5O2S/c1-12(13(2)30)29-7-5-14(6-8-29)28-21(31)19-10-16-20(25-11-26-22(16)32-19)27-15-3-4-18(24)17(23)9-15/h3-4,9-12,14H,5-8H2,1-2H3,(H,28,31)(H,25,26,27)
InChIKeyLNKVXABUTIGKMD-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.40
Rot. Bonds6

About 4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57434064) has the molecular formula C22H23ClFN5O2S and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57434064
Molecular FormulaC22H23ClFN5O2S
Molecular Weight475.98 g/mol
Exact Mass475.12
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)C(C)N1CCC(NC(=O)c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIInChI=1S/C22H23ClFN5O2S/c1-12(13(2)30)29-7-5-14(6-8-29)28-21(31)19-10-16-20(25-11-26-22(16)32-19)27-15-3-4-18(24)17(23)9-15/h3-4,9-12,14H,5-8H2,1-2H3,(H,28,31)(H,25,26,27)
InChIKeyLNKVXABUTIGKMD-UHFFFAOYSA-N
XLogP4.40
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-chloro-4-fluoroanilino)-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434015
2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 11635237
4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434081
4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434029
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434085
[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-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 4288325
5-(3-chloro-4-fluoroanilino)-N-cyclopropylpyrazine-2-carboxamide
CID 109271673
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide
CID 139834848
(2R)-2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)propanamide
CID 9276423
[(6R)-4-(3-chloro-4-fluoroanilino)-7-methoxy-6,7-dihydroquinazolin-6-yl] acetate
CID 147936250
5-(3-chloro-4-fluoroanilino)-N-cyclopropylpyridine-3-carboxamide
CID 109223675

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57434064) is 4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is CC(=O)C(C)N1CCC(NC(=O)c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LNKVXABUTIGKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2S/c1-12(13(2)30)29-7-5-14(6-8-29)28-21(31)19-10-16-20(25-11-26-22(16)32-19)27-15-3-4-18(24)17(23)9-15/h3-4,9-12,14H,5-8H2,1-2H3,(H,28,31)(H,25,26,27).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57434064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).