4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine

C19H22ClN5S — CID 68856323

IUPAC4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine
SMILESClc1cnc(NCCCN2CCNCC2)nc1-c1cc2ccccc2s1
InChIInChI=1S/C19H22ClN5S/c20-15-13-23-19(22-6-3-9-25-10-7-21-8-11-25)24-18(15)17-12-14-4-1-2-5-16(14)26-17/h1-2,4-5,12-13,21H,3,6-11H2,(H,22,23,24)
InChIKeyGNFFGLAINICTET-UHFFFAOYSA-N
MW387.94 g/mol
LogP3.72
Rot. Bonds6

About 4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine

4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine (PubChem CID 68856323) has the molecular formula C19H22ClN5S and a molecular weight of 387.94 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine
PubChem CID68856323
Molecular FormulaC19H22ClN5S
Molecular Weight387.94 g/mol
Exact Mass387.13
IUPAC Name4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine
SMILESClc1cnc(NCCCN2CCNCC2)nc1-c1cc2ccccc2s1
InChIInChI=1S/C19H22ClN5S/c20-15-13-23-19(22-6-3-9-25-10-7-21-8-11-25)24-18(15)17-12-14-4-1-2-5-16(14)26-17/h1-2,4-5,12-13,21H,3,6-11H2,(H,22,23,24)
InChIKeyGNFFGLAINICTET-UHFFFAOYSA-N
XLogP3.72
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine (CID 68856323) is 4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine is Clc1cnc(NCCCN2CCNCC2)nc1-c1cc2ccccc2s1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine?
The InChIKey is GNFFGLAINICTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5S/c20-15-13-23-19(22-6-3-9-25-10-7-21-8-11-25)24-18(15)17-12-14-4-1-2-5-16(14)26-17/h1-2,4-5,12-13,21H,3,6-11H2,(H,22,23,24).
What are the key properties of 4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine?
4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine has a molecular weight of 387.94 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 68856323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).