2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride

C20H24Cl3N5OS2 — CID 67538912

IUPAC2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCSc1cc2ncnc(N3CCN(C(=O)C(N)Cc4ccc(Cl)cc4)CC3)c2s1.Cl.Cl
InChIInChI=1S/C20H22ClN5OS2.2ClH/c1-28-17-11-16-18(29-17)19(24-12-23-16)25-6-8-26(9-7-25)20(27)15(22)10-13-2-4-14(21)5-3-13;;/h2-5,11-12,15H,6-10,22H2,1H3;2*1H
InChIKeyLSPSCYODGMGSOC-UHFFFAOYSA-N
MW520.94 g/mol
LogP4.13
Rot. Bonds5

About 2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride

2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 67538912) has the molecular formula C20H24Cl3N5OS2 and a molecular weight of 520.94 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID67538912
Molecular FormulaC20H24Cl3N5OS2
Molecular Weight520.94 g/mol
Exact Mass519.05
IUPAC Name2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCSc1cc2ncnc(N3CCN(C(=O)C(N)Cc4ccc(Cl)cc4)CC3)c2s1.Cl.Cl
InChIInChI=1S/C20H22ClN5OS2.2ClH/c1-28-17-11-16-18(29-17)19(24-12-23-16)25-6-8-26(9-7-25)20(27)15(22)10-13-2-4-14(21)5-3-13;;/h2-5,11-12,15H,6-10,22H2,1H3;2*1H
InChIKeyLSPSCYODGMGSOC-UHFFFAOYSA-N
XLogP4.13
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.94
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52944982
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67540412
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
CID 52944431
2-amino-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 59395903
4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline
CID 52944380
2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 74371428
2-amino-3-(4-chlorophenyl)-1-[4-(5-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 67547556
2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 67539034
4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
CID 143055909
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52943963
tert-butyl N-[3-(4-chlorophenyl)-1-[4-(6-cyanothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 67539318
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 67538912) is 2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride is CSc1cc2ncnc(N3CCN(C(=O)C(N)Cc4ccc(Cl)cc4)CC3)c2s1.Cl.Cl.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is LSPSCYODGMGSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS2.2ClH/c1-28-17-11-16-18(29-17)19(24-12-23-16)25-6-8-26(9-7-25)20(27)15(22)10-13-2-4-14(21)5-3-13;;/h2-5,11-12,15H,6-10,22H2,1H3;2*1H.
What are the key properties of 2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?
2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 520.94 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 67538912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).