2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride

C20H26Cl4N6OS — CID 68854643

IUPAC2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(=O)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3Cl)cc12
InChIInChI=1S/C20H23ClN6OS.3ClH/c21-15-12-25-20(24-5-2-8-27-9-6-23-7-10-27)26-18(15)17-11-14-13(19(22)28)3-1-4-16(14)29-17;;;/h1,3-4,11-12,23H,2,5-10H2,(H2,22,28)(H,24,25,26);3*1H
InChIKeyMNFLSWDGGRUMTO-UHFFFAOYSA-N
MW540.35 g/mol
LogP4.08
Rot. Bonds7

About 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride

2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride (PubChem CID 68854643) has the molecular formula C20H26Cl4N6OS and a molecular weight of 540.35 g/mol. Its IUPAC name is 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride.

Molecular Properties

Compound Name2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
PubChem CID68854643
Molecular FormulaC20H26Cl4N6OS
Molecular Weight540.35 g/mol
Exact Mass538.06
IUPAC Name2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(=O)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3Cl)cc12
InChIInChI=1S/C20H23ClN6OS.3ClH/c21-15-12-25-20(24-5-2-8-27-9-6-23-7-10-27)26-18(15)17-11-14-13(19(22)28)3-1-4-16(14)29-17;;;/h1,3-4,11-12,23H,2,5-10H2,(H2,22,28)(H,24,25,26);3*1H
InChIKeyMNFLSWDGGRUMTO-UHFFFAOYSA-N
XLogP4.08
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.35
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68854644
4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine
CID 68856323
2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68856046
N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68904076
2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide
CID 68856124
2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68857556
2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride
CID 68856069
2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68857823
2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
CID 68857364
4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
CID 68855997
2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide
CID 68857527
4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
CID 68856127

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride?
The IUPAC name of 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride (CID 68854643) is 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride.
What is the SMILES notation for 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride?
The canonical SMILES for 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride is Cl.Cl.Cl.NC(=O)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3Cl)cc12.
What is the InChIKey of 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride?
The InChIKey is MNFLSWDGGRUMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6OS.3ClH/c21-15-12-25-20(24-5-2-8-27-9-6-23-7-10-27)26-18(15)17-11-14-13(19(22)28)3-1-4-16(14)29-17;;;/h1,3-4,11-12,23H,2,5-10H2,(H2,22,28)(H,24,25,26);3*1H.
What are the key properties of 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride?
2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride has a molecular weight of 540.35 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride is sourced from PubChem (CID 68854643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).