2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C21H25N5O3S2 — CID 56501551

IUPAC2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C)c2c(C)c(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1
InChIInChI=1S/C21H25N5O3S2/c1-13-18-14(2)22-15(3)23-21(18)30-19(13)20(27)24-16-5-7-17(8-6-16)31(28,29)26-11-9-25(4)10-12-26/h5-8H,9-12H2,1-4H3,(H,24,27)
InChIKeyKXSFMVTWELLLKI-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.80
Rot. Bonds4

About 2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide

2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 56501551) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID56501551
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C)c2c(C)c(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1
InChIInChI=1S/C21H25N5O3S2/c1-13-18-14(2)22-15(3)23-21(18)30-19(13)20(27)24-16-5-7-17(8-6-16)31(28,29)26-11-9-25(4)10-12-26/h5-8H,9-12H2,1-4H3,(H,24,27)
InChIKeyKXSFMVTWELLLKI-UHFFFAOYSA-N
XLogP2.80
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4,5-trimethyl-N-(4-piperidin-1-ylsulfonylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 55555037
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46551243
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
CID 30469334
4-methoxy-3-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 99968279
5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 55395152
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]furan-3-carboxamide
CID 34142457
2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 34071219
2,4,5-trimethyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24671777
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-ylbenzamide
CID 17177406

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 56501551) is 2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(C)c2c(C)c(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1.
What is the InChIKey of 2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KXSFMVTWELLLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-13-18-14(2)22-15(3)23-21(18)30-19(13)20(27)24-16-5-7-17(8-6-16)31(28,29)26-11-9-25(4)10-12-26/h5-8H,9-12H2,1-4H3,(H,24,27).
What are the key properties of 2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 56501551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).