N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride

C22H32Cl4N6O2S2 — CID 68905289

IUPACN-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride
SMILESCN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNS(C)(=O)=O)cc4s3)n2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H29ClN6O2S2.3ClH/c1-28-8-10-29(11-9-28)7-3-6-24-22-25-15-18(23)21(27-22)20-13-17-5-4-16(12-19(17)32-20)14-26-33(2,30)31;;;/h4-5,12-13,15,26H,3,6-11,14H2,1-2H3,(H,24,25,27);3*1H
InChIKeyLWMSKVZFTVPPKE-UHFFFAOYSA-N
MW618.48 g/mol
LogP4.38
Rot. Bonds9

About N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride

N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride (PubChem CID 68905289) has the molecular formula C22H32Cl4N6O2S2 and a molecular weight of 618.48 g/mol. Its IUPAC name is N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride.

Molecular Properties

Compound NameN-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride
PubChem CID68905289
Molecular FormulaC22H32Cl4N6O2S2
Molecular Weight618.48 g/mol
Exact Mass616.08
IUPAC NameN-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride
SMILESCN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNS(C)(=O)=O)cc4s3)n2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H29ClN6O2S2.3ClH/c1-28-8-10-29(11-9-28)7-3-6-24-22-25-15-18(23)21(27-22)20-13-17-5-4-16(12-19(17)32-20)14-26-33(2,30)31;;;/h4-5,12-13,15,26H,3,6-11,14H2,1-2H3,(H,24,25,27);3*1H
InChIKeyLWMSKVZFTVPPKE-UHFFFAOYSA-N
XLogP4.38
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride?
The IUPAC name of N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride (CID 68905289) is N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride.
What is the SMILES notation for N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride?
The canonical SMILES for N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNS(C)(=O)=O)cc4s3)n2)CC1.Cl.Cl.Cl.
What is the InChIKey of N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride?
The InChIKey is LWMSKVZFTVPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2S2.3ClH/c1-28-8-10-29(11-9-28)7-3-6-24-22-25-15-18(23)21(27-22)20-13-17-5-4-16(12-19(17)32-20)14-26-33(2,30)31;;;/h4-5,12-13,15,26H,3,6-11,14H2,1-2H3,(H,24,25,27);3*1H.
What are the key properties of N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride?
N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride has a molecular weight of 618.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride is sourced from PubChem (CID 68905289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).