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

C24H29ClN6OS — CID 68855957

IUPAC2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide
SMILESCN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(C(=O)NC5CC5)cc4s3)n2)CC1
InChIInChI=1S/C24H29ClN6OS/c1-30-9-11-31(12-10-30)8-2-7-26-24-27-15-19(25)22(29-24)21-13-16-3-4-17(14-20(16)33-21)23(32)28-18-5-6-18/h3-4,13-15,18H,2,5-12H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyAAWJCVXFJHFNCY-UHFFFAOYSA-N
MW485.06 g/mol
LogP3.95
Rot. Bonds8

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

2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide (PubChem CID 68855957) has the molecular formula C24H29ClN6OS and a molecular weight of 485.06 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound Name2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide
PubChem CID68855957
Molecular FormulaC24H29ClN6OS
Molecular Weight485.06 g/mol
Exact Mass484.18
IUPAC Name2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide
SMILESCN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(C(=O)NC5CC5)cc4s3)n2)CC1
InChIInChI=1S/C24H29ClN6OS/c1-30-9-11-31(12-10-30)8-2-7-26-24-27-15-19(25)22(29-24)21-13-16-3-4-17(14-20(16)33-21)23(32)28-18-5-6-18/h3-4,13-15,18H,2,5-12H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyAAWJCVXFJHFNCY-UHFFFAOYSA-N
XLogP3.95
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.06
LogP ≤ 53.95
H-Bond Donors ≤ 52
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 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide?
The IUPAC name of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide (CID 68855957) is 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide.
What is the SMILES notation for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide?
The canonical SMILES for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(C(=O)NC5CC5)cc4s3)n2)CC1.
What is the InChIKey of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide?
The InChIKey is AAWJCVXFJHFNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6OS/c1-30-9-11-31(12-10-30)8-2-7-26-24-27-15-19(25)22(29-24)21-13-16-3-4-17(14-20(16)33-21)23(32)28-18-5-6-18/h3-4,13-15,18H,2,5-12H2,1H3,(H,28,32)(H,26,27,29).
What are the key properties of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide?
2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-6-carboxamide has a molecular weight of 485.06 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-cyclopropyl-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 68855957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).