(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

C23H27FN4O3S2 — CID 24628478

IUPAC(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)c12
InChIInChI=1S/C23H27FN4O3S2/c1-14-18-15(2)25-22(23(3,4)5)26-20(18)32-19(14)21(29)27-10-12-28(13-11-27)33(30,31)17-8-6-16(24)7-9-17/h6-9H,10-13H2,1-5H3
InChIKeyKVWBPDNNNRIHAX-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.89
Rot. Bonds3

About (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 24628478) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID24628478
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)c12
InChIInChI=1S/C23H27FN4O3S2/c1-14-18-15(2)25-22(23(3,4)5)26-20(18)32-19(14)21(29)27-10-12-28(13-11-27)33(30,31)17-8-6-16(24)7-9-17/h6-9H,10-13H2,1-5H3
InChIKeyKVWBPDNNNRIHAX-UHFFFAOYSA-N
XLogP3.89
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 55537367
(4-fluorophenyl)-[4-(2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]methanone
CID 38389727
(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 30536665
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 55337683
N-benzyl-2-[4-(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]acetamide
CID 32626028
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 24552291
5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22109162
[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55450489
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110368132
2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 56501551
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 26814306

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 24628478) is (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is Cc1nc(C(C)(C)C)nc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)c12.
What is the InChIKey of (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is KVWBPDNNNRIHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-14-18-15(2)25-22(23(3,4)5)26-20(18)32-19(14)21(29)27-10-12-28(13-11-27)33(30,31)17-8-6-16(24)7-9-17/h6-9H,10-13H2,1-5H3.
What are the key properties of (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 490.63 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 24628478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).