2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride

C19H23Cl2N5OS — CID 119842585

IUPAC2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.NC(Cc1ccccc1)C(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C19H21N5OS.2ClH/c20-16(12-14-4-2-1-3-5-14)19(25)24-9-7-23(8-10-24)17-15-6-11-26-18(15)22-13-21-17;;/h1-6,11,13,16H,7-10,12,20H2;2*1H
InChIKeyNZBXJWXELGPHRN-UHFFFAOYSA-N
MW440.40 g/mol
LogP2.75
Rot. Bonds4

About 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride

2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride (PubChem CID 119842585) has the molecular formula C19H23Cl2N5OS and a molecular weight of 440.40 g/mol. Its IUPAC name is 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
PubChem CID119842585
Molecular FormulaC19H23Cl2N5OS
Molecular Weight440.40 g/mol
Exact Mass439.10
IUPAC Name2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.NC(Cc1ccccc1)C(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C19H21N5OS.2ClH/c20-16(12-14-4-2-1-3-5-14)19(25)24-9-7-23(8-10-24)17-15-6-11-26-18(15)22-13-21-17;;/h1-6,11,13,16H,7-10,12,20H2;2*1H
InChIKeyNZBXJWXELGPHRN-UHFFFAOYSA-N
XLogP2.75
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride with MolForge

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Related Compounds

(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119863941
4-(4-benzylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 9109711
2-benzyl-6-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridazin-3-one
CID 112814496
2-(4-aminophenyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119842582
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
2-(2-chlorophenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814510
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 112814562
(1-aminocyclohexyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119842621
2-amino-3-(4-chlorophenyl)-1-[4-(5-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 67547556

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride (CID 119842585) is 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride is Cl.Cl.NC(Cc1ccccc1)C(=O)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride?
The InChIKey is NZBXJWXELGPHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.2ClH/c20-16(12-14-4-2-1-3-5-14)19(25)24-9-7-23(8-10-24)17-15-6-11-26-18(15)22-13-21-17;;/h1-6,11,13,16H,7-10,12,20H2;2*1H.
What are the key properties of 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride?
2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride has a molecular weight of 440.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119842585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).