N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid

C21H30N4O3S — CID 171709970

IUPACN-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid
SMILESCC[C@@H]1CN(c2ncnc3ccsc23)CC[C@@H]1NC(=O)C1CCCCC1.O=CO
InChIInChI=1S/C20H28N4OS.CH2O2/c1-2-14-12-24(19-18-17(9-11-26-18)21-13-22-19)10-8-16(14)23-20(25)15-6-4-3-5-7-15;2-1-3/h9,11,13-16H,2-8,10,12H2,1H3,(H,23,25);1H,(H,2,3)/t14-,16+;/m1./s1
InChIKeySUEYXKHHALSIIX-XMZRARIVSA-N
MW418.56 g/mol
LogP3.69
Rot. Bonds4

About N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid

N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid (PubChem CID 171709970) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid.

Molecular Properties

Compound NameN-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid
PubChem CID171709970
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid
SMILESCC[C@@H]1CN(c2ncnc3ccsc23)CC[C@@H]1NC(=O)C1CCCCC1.O=CO
InChIInChI=1S/C20H28N4OS.CH2O2/c1-2-14-12-24(19-18-17(9-11-26-18)21-13-22-19)10-8-16(14)23-20(25)15-6-4-3-5-7-15;2-1-3/h9,11,13-16H,2-8,10,12H2,1H3,(H,23,25);1H,(H,2,3)/t14-,16+;/m1./s1
InChIKeySUEYXKHHALSIIX-XMZRARIVSA-N
XLogP3.69
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 36790347
tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 51961162
1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone
CID 95617572
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783787
4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783789
[(3S)-3-methylpiperidin-1-yl]-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 36835902
N-[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]formamide
CID 143478647
pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone
CID 95558166
1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227
(1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate
CID 159275366
1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone
CID 97129327
N-methyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 47282456

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid?
The IUPAC name of N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid (CID 171709970) is N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid.
What is the SMILES notation for N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid?
The canonical SMILES for N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid is CC[C@@H]1CN(c2ncnc3ccsc23)CC[C@@H]1NC(=O)C1CCCCC1.O=CO.
What is the InChIKey of N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid?
The InChIKey is SUEYXKHHALSIIX-XMZRARIVSA-N. The full InChI is InChI=1S/C20H28N4OS.CH2O2/c1-2-14-12-24(19-18-17(9-11-26-18)21-13-22-19)10-8-16(14)23-20(25)15-6-4-3-5-7-15;2-1-3/h9,11,13-16H,2-8,10,12H2,1H3,(H,23,25);1H,(H,2,3)/t14-,16+;/m1./s1.
What are the key properties of N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid?
N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid has a molecular weight of 418.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid is sourced from PubChem (CID 171709970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).