N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C24H21ClFN5OS — CID 4151217

IUPACN-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12
InChIInChI=1S/C24H21ClFN5OS/c1-15-20-22(31-11-9-30(10-12-31)17-5-3-2-4-6-17)27-14-28-24(20)33-21(15)23(32)29-16-7-8-19(26)18(25)13-16/h2-8,13-14H,9-12H2,1H3,(H,29,32)
InChIKeySICXOVWYTXMBSO-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.37
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4151217) has the molecular formula C24H21ClFN5OS and a molecular weight of 481.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4151217
Molecular FormulaC24H21ClFN5OS
Molecular Weight481.98 g/mol
Exact Mass481.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12
InChIInChI=1S/C24H21ClFN5OS/c1-15-20-22(31-11-9-30(10-12-31)17-5-3-2-4-6-17)27-14-28-24(20)33-21(15)23(32)29-16-7-8-19(26)18(25)13-16/h2-8,13-14H,9-12H2,1H3,(H,29,32)
InChIKeySICXOVWYTXMBSO-UHFFFAOYSA-N
XLogP5.37
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4156050
N-(3,4-difluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344891
N-(4-fluorophenyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344605
4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 22330642
N-(2-fluorophenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970112
N-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4150022
5-methyl-N-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 22330690
N-(4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344796
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4155913
5-amino-4-(3-chloro-4-fluoroanilino)-N-(4-morpholin-4-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24738188
4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344878
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 4093269

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4151217) is N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SICXOVWYTXMBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5OS/c1-15-20-22(31-11-9-30(10-12-31)17-5-3-2-4-6-17)27-14-28-24(20)33-21(15)23(32)29-16-7-8-19(26)18(25)13-16/h2-8,13-14H,9-12H2,1H3,(H,29,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 481.98 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4151217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).