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

C17H25Cl2N5OS — CID 119842621

IUPAC(1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1(C(=O)N2CCN(c3ncnc4sccc34)CC2)CCCCC1
InChIInChI=1S/C17H23N5OS.2ClH/c18-17(5-2-1-3-6-17)16(23)22-9-7-21(8-10-22)14-13-4-11-24-15(13)20-12-19-14;;/h4,11-12H,1-3,5-10,18H2;2*1H
InChIKeyXTPJPEXGHJPOIR-UHFFFAOYSA-N
MW418.39 g/mol
LogP2.85
Rot. Bonds2

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

(1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 119842621) has the molecular formula C17H25Cl2N5OS and a molecular weight of 418.39 g/mol. Its IUPAC name is (1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID119842621
Molecular FormulaC17H25Cl2N5OS
Molecular Weight418.39 g/mol
Exact Mass417.12
IUPAC Name(1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1(C(=O)N2CCN(c3ncnc4sccc34)CC2)CCCCC1
InChIInChI=1S/C17H23N5OS.2ClH/c18-17(5-2-1-3-6-17)16(23)22-9-7-21(8-10-22)14-13-4-11-24-15(13)20-12-19-14;;/h4,11-12H,1-3,5-10,18H2;2*1H
InChIKeyXTPJPEXGHJPOIR-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120641229
(1-aminocyclopentyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 119840114
(3-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119842591
(1-aminocyclohexyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24691325
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582
[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 120641230
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
(3-aminocyclopentyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 119842588
2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842585
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of (1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride (CID 119842621) is (1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for (1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride is Cl.Cl.NC1(C(=O)N2CCN(c3ncnc4sccc34)CC2)CCCCC1.
What is the InChIKey of (1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is XTPJPEXGHJPOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2ClH/c18-17(5-2-1-3-6-17)16(23)22-9-7-21(8-10-22)14-13-4-11-24-15(13)20-12-19-14;;/h4,11-12H,1-3,5-10,18H2;2*1H.
What are the key properties of (1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
(1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 418.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119842621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).