(3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride

C17H25Cl2N5OS — CID 119842591

IUPAC(3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1CCCC(C(=O)N2CCN(c3ncnc4sccc34)CC2)C1
InChIInChI=1S/C17H23N5OS.2ClH/c18-13-3-1-2-12(10-13)17(23)22-7-5-21(6-8-22)15-14-4-9-24-16(14)20-11-19-15;;/h4,9,11-13H,1-3,5-8,10,18H2;2*1H
InChIKeyVWLGKOFKQAITEA-UHFFFAOYSA-N
MW418.39 g/mol
LogP2.70
Rot. Bonds2

About (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride

(3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 119842591) has the molecular formula C17H25Cl2N5OS and a molecular weight of 418.39 g/mol. Its IUPAC name is (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID119842591
Molecular FormulaC17H25Cl2N5OS
Molecular Weight418.39 g/mol
Exact Mass417.12
IUPAC Name(3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1CCCC(C(=O)N2CCN(c3ncnc4sccc34)CC2)C1
InChIInChI=1S/C17H23N5OS.2ClH/c18-13-3-1-2-12(10-13)17(23)22-7-5-21(6-8-22)15-14-4-9-24-16(14)20-11-19-15;;/h4,9,11-13H,1-3,5-8,10,18H2;2*1H
InChIKeyVWLGKOFKQAITEA-UHFFFAOYSA-N
XLogP2.70
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride with MolForge

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Related Compounds

(3-aminocyclopentyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 119842588
(3-aminocyclohexyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119840109
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 2098585
2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 139008779
(1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119842621
(4-aminopiperidin-1-yl)-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119376355
1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63030992
2-cyclopropyl-2-methoxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 136538650
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842585

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride (CID 119842591) is (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride is Cl.Cl.NC1CCCC(C(=O)N2CCN(c3ncnc4sccc34)CC2)C1.
What is the InChIKey of (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is VWLGKOFKQAITEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2ClH/c18-13-3-1-2-12(10-13)17(23)22-7-5-21(6-8-22)15-14-4-9-24-16(14)20-11-19-15;;/h4,9,11-13H,1-3,5-8,10,18H2;2*1H.
What are the key properties of (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
(3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 418.39 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119842591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).