5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine

C21H26ClN5OS — CID 68857035

IUPAC5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
SMILESCOc1cccc2cc(-c3nc(NCCCN4CCN(C)CC4)ncc3Cl)sc12
InChIInChI=1S/C21H26ClN5OS/c1-26-9-11-27(12-10-26)8-4-7-23-21-24-14-16(22)19(25-21)18-13-15-5-3-6-17(28-2)20(15)29-18/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,23,24,25)
InChIKeyUTVIGGSAYUBRIP-UHFFFAOYSA-N
MW431.99 g/mol
LogP4.07
Rot. Bonds7

About 5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine

5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine (PubChem CID 68857035) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is 5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
PubChem CID68857035
Molecular FormulaC21H26ClN5OS
Molecular Weight431.99 g/mol
Exact Mass431.15
IUPAC Name5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
SMILESCOc1cccc2cc(-c3nc(NCCCN4CCN(C)CC4)ncc3Cl)sc12
InChIInChI=1S/C21H26ClN5OS/c1-26-9-11-27(12-10-26)8-4-7-23-21-24-14-16(22)19(25-21)18-13-15-5-3-6-17(28-2)20(15)29-18/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,23,24,25)
InChIKeyUTVIGGSAYUBRIP-UHFFFAOYSA-N
XLogP4.07
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine (CID 68857035) is 5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine is COc1cccc2cc(-c3nc(NCCCN4CCN(C)CC4)ncc3Cl)sc12.
What is the InChIKey of 5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
The InChIKey is UTVIGGSAYUBRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5OS/c1-26-9-11-27(12-10-26)8-4-7-23-21-24-14-16(22)19(25-21)18-13-15-5-3-6-17(28-2)20(15)29-18/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,23,24,25).
What are the key properties of 5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine has a molecular weight of 431.99 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(7-methoxy-1-benzothiophen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 68857035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).