4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine

C20H25ClN6S — CID 68855997

IUPAC4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
SMILESCN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(N)cc4s3)n2)CC1
InChIInChI=1S/C20H25ClN6S/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(22)12-17(14)28-18/h3-4,11-13H,2,5-10,22H2,1H3,(H,23,24,25)
InChIKeyJBQJAXUBMWYQOC-UHFFFAOYSA-N
MW416.98 g/mol
LogP3.64
Rot. Bonds6

About 4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine

4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine (PubChem CID 68855997) has the molecular formula C20H25ClN6S and a molecular weight of 416.98 g/mol. Its IUPAC name is 4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
PubChem CID68855997
Molecular FormulaC20H25ClN6S
Molecular Weight416.98 g/mol
Exact Mass416.15
IUPAC Name4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
SMILESCN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(N)cc4s3)n2)CC1
InChIInChI=1S/C20H25ClN6S/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(22)12-17(14)28-18/h3-4,11-13H,2,5-10,22H2,1H3,(H,23,24,25)
InChIKeyJBQJAXUBMWYQOC-UHFFFAOYSA-N
XLogP3.64
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
The IUPAC name of 4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine (CID 68855997) is 4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(N)cc4s3)n2)CC1.
What is the InChIKey of 4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
The InChIKey is JBQJAXUBMWYQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6S/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(22)12-17(14)28-18/h3-4,11-13H,2,5-10,22H2,1H3,(H,23,24,25).
What are the key properties of 4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine has a molecular weight of 416.98 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 68855997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).