2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide

C20H25ClN6O2S2 — CID 68857527

IUPAC2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide
SMILESCN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(S(N)(=O)=O)cc4s3)n2)CC1
InChIInChI=1S/C20H25ClN6O2S2/c1-26-7-9-27(10-8-26)6-2-5-23-20-24-13-16(21)19(25-20)18-11-14-3-4-15(31(22,28)29)12-17(14)30-18/h3-4,11-13H,2,5-10H2,1H3,(H2,22,28,29)(H,23,24,25)
InChIKeyRYVXLQATUCSZGI-UHFFFAOYSA-N
MW481.05 g/mol
LogP2.71
Rot. Bonds7

About 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide

2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide (PubChem CID 68857527) has the molecular formula C20H25ClN6O2S2 and a molecular weight of 481.05 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide.

Molecular Properties

Compound Name2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide
PubChem CID68857527
Molecular FormulaC20H25ClN6O2S2
Molecular Weight481.05 g/mol
Exact Mass480.12
IUPAC Name2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide
SMILESCN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(S(N)(=O)=O)cc4s3)n2)CC1
InChIInChI=1S/C20H25ClN6O2S2/c1-26-7-9-27(10-8-26)6-2-5-23-20-24-13-16(21)19(25-20)18-11-14-3-4-15(31(22,28)29)12-17(14)30-18/h3-4,11-13H,2,5-10H2,1H3,(H2,22,28,29)(H,23,24,25)
InChIKeyRYVXLQATUCSZGI-UHFFFAOYSA-N
XLogP2.71
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.05
LogP ≤ 52.71
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 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide?
The IUPAC name of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide (CID 68857527) is 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide.
What is the SMILES notation for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide?
The canonical SMILES for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(S(N)(=O)=O)cc4s3)n2)CC1.
What is the InChIKey of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide?
The InChIKey is RYVXLQATUCSZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2S2/c1-26-7-9-27(10-8-26)6-2-5-23-20-24-13-16(21)19(25-20)18-11-14-3-4-15(31(22,28)29)12-17(14)30-18/h3-4,11-13H,2,5-10H2,1H3,(H2,22,28,29)(H,23,24,25).
What are the key properties of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide?
2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide has a molecular weight of 481.05 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-sulfonamide is sourced from PubChem (CID 68857527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).