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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Related Compounds

2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
CID 68857364
2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68854644
2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68854643
2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68857823
2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 141172076
2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68857556
2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide
CID 68856124
2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea
CID 159093740
2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
CID 68908024
2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride
CID 68902549
2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride
CID 68856069
N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68855999

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).