2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide

C21H24ClN5OS — CID 68856046

IUPAC2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESCN1CCC(CCNc2ncc(Cl)c(-c3cc4c(C(N)=O)cccc4s3)n2)CC1
InChIInChI=1S/C21H24ClN5OS/c1-27-9-6-13(7-10-27)5-8-24-21-25-12-16(22)19(26-21)18-11-15-14(20(23)28)3-2-4-17(15)29-18/h2-4,11-13H,5-10H2,1H3,(H2,23,28)(H,24,25,26)
InChIKeyQMGXBFGQSMSXST-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.25
Rot. Bonds6

About 2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide

2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (PubChem CID 68856046) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
PubChem CID68856046
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESCN1CCC(CCNc2ncc(Cl)c(-c3cc4c(C(N)=O)cccc4s3)n2)CC1
InChIInChI=1S/C21H24ClN5OS/c1-27-9-6-13(7-10-27)5-8-24-21-25-12-16(22)19(26-21)18-11-15-14(20(23)28)3-2-4-17(15)29-18/h2-4,11-13H,5-10H2,1H3,(H2,23,28)(H,24,25,26)
InChIKeyQMGXBFGQSMSXST-UHFFFAOYSA-N
XLogP4.25
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The IUPAC name of 2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (CID 68856046) is 2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The canonical SMILES for 2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is CN1CCC(CCNc2ncc(Cl)c(-c3cc4c(C(N)=O)cccc4s3)n2)CC1.
What is the InChIKey of 2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The InChIKey is QMGXBFGQSMSXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-27-9-6-13(7-10-27)5-8-24-21-25-12-16(22)19(26-21)18-11-15-14(20(23)28)3-2-4-17(15)29-18/h2-4,11-13H,5-10H2,1H3,(H2,23,28)(H,24,25,26).
What are the key properties of 2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide has a molecular weight of 429.98 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 68856046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).