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

C18H27Cl2N5O2S — CID 120641229

IUPAC[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCOCC1(C(=O)N2CCN(c3ncnc4sccc34)CC2)CCNCC1.Cl.Cl
InChIInChI=1S/C18H25N5O2S.2ClH/c1-25-12-18(3-5-19-6-4-18)17(24)23-9-7-22(8-10-23)15-14-2-11-26-16(14)21-13-20-15;;/h2,11,13,19H,3-10,12H2,1H3;2*1H
InChIKeyAJBMRSRMMGYYMO-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.20
Rot. Bonds4

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

[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 120641229) has the molecular formula C18H27Cl2N5O2S and a molecular weight of 448.42 g/mol. Its IUPAC name is [4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID120641229
Molecular FormulaC18H27Cl2N5O2S
Molecular Weight448.42 g/mol
Exact Mass447.13
IUPAC Name[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCOCC1(C(=O)N2CCN(c3ncnc4sccc34)CC2)CCNCC1.Cl.Cl
InChIInChI=1S/C18H25N5O2S.2ClH/c1-25-12-18(3-5-19-6-4-18)17(24)23-9-7-22(8-10-23)15-14-2-11-26-16(14)21-13-20-15;;/h2,11,13,19H,3-10,12H2,1H3;2*1H
InChIKeyAJBMRSRMMGYYMO-UHFFFAOYSA-N
XLogP2.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 120641230
(1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119842621
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119842629
(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-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 120642696
2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid
CID 136552694
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120639402
2-cyclopropyl-2-methoxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 136538650
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814543
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of [4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride (CID 120641229) is [4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride is COCC1(C(=O)N2CCN(c3ncnc4sccc34)CC2)CCNCC1.Cl.Cl.
What is the InChIKey of [4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is AJBMRSRMMGYYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S.2ClH/c1-25-12-18(3-5-19-6-4-18)17(24)23-9-7-22(8-10-23)15-14-2-11-26-16(14)21-13-20-15;;/h2,11,13,19H,3-10,12H2,1H3;2*1H.
What are the key properties of [4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride?
[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 448.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 120641229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).