4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide

C26H33N5OS — CID 42799948

IUPAC4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide
SMILESCc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=O)NC4CCCCC4)CC3)c2c1C
InChIInChI=1S/C26H33N5OS/c1-18-19(2)33-25-23(18)24(28-22(29-25)17-20-9-5-3-6-10-20)30-13-15-31(16-14-30)26(32)27-21-11-7-4-8-12-21/h3,5-6,9-10,21H,4,7-8,11-17H2,1-2H3,(H,27,32)
InChIKeyBCBOKFONEZLCHL-UHFFFAOYSA-N
MW463.65 g/mol
LogP5.06
Rot. Bonds4

About 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide

4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 42799948) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide
PubChem CID42799948
Molecular FormulaC26H33N5OS
Molecular Weight463.65 g/mol
Exact Mass463.24
IUPAC Name4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide
SMILESCc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=O)NC4CCCCC4)CC3)c2c1C
InChIInChI=1S/C26H33N5OS/c1-18-19(2)33-25-23(18)24(28-22(29-25)17-20-9-5-3-6-10-20)30-13-15-31(16-14-30)26(32)27-21-11-7-4-8-12-21/h3,5-6,9-10,21H,4,7-8,11-17H2,1-2H3,(H,27,32)
InChIKeyBCBOKFONEZLCHL-UHFFFAOYSA-N
XLogP5.06
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide with MolForge

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Related Compounds

2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42799949
2-benzyl-N-cyclopentyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964687
2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42799722
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide
CID 3212873
N-tert-butyl-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799970
[4-[5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2446392
N-(4-ethoxyphenyl)-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799978
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
4-(2-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 42799916
4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 42799934
4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 42799982

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide (CID 42799948) is 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide is Cc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=O)NC4CCCCC4)CC3)c2c1C.
What is the InChIKey of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is BCBOKFONEZLCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5OS/c1-18-19(2)33-25-23(18)24(28-22(29-25)17-20-9-5-3-6-10-20)30-13-15-31(16-14-30)26(32)27-21-11-7-4-8-12-21/h3,5-6,9-10,21H,4,7-8,11-17H2,1-2H3,(H,27,32).
What are the key properties of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide?
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 463.65 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 42799948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).