(4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone

C24H24N6OS — CID 71233603

IUPAC(4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)sc2ccc(Nc3nccc(-c4ccccn4)n3)cc12
InChIInChI=1S/C24H24N6OS/c1-16-18-15-17(27-24-26-10-8-20(28-24)19-5-3-4-9-25-19)6-7-21(18)32-22(16)23(31)30-13-11-29(2)12-14-30/h3-10,15H,11-14H2,1-2H3,(H,26,27,28)
InChIKeyIUCGFBDAWUJBGF-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.19
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone

(4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone (PubChem CID 71233603) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone
PubChem CID71233603
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name(4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)sc2ccc(Nc3nccc(-c4ccccn4)n3)cc12
InChIInChI=1S/C24H24N6OS/c1-16-18-15-17(27-24-26-10-8-20(28-24)19-5-3-4-9-25-19)6-7-21(18)32-22(16)23(31)30-13-11-29(2)12-14-30/h3-10,15H,11-14H2,1-2H3,(H,26,27,28)
InChIKeyIUCGFBDAWUJBGF-UHFFFAOYSA-N
XLogP4.19
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-(4-(Benzo(b)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 9549298
6-cyclopropyl-N-(5-pyridin-2-ylthiophen-2-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329709
US11685744, Example 56
CID 164709790
N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)thiophene-2-carboxamide
CID 7080336
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-4-yl)thiophene-2-carboxamide
CID 11489351
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-3-yl)thiophene-2-carboxamide
CID 25190527
Benzothienopyrimidinone deriv., 16b
CID 135927964
(3S)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492937
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492945
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492955
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492968
3-(5-ethylthiophen-2-yl)-2-[5-(2-fluoro-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492971

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone (CID 71233603) is (4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone is Cc1c(C(=O)N2CCN(C)CC2)sc2ccc(Nc3nccc(-c4ccccn4)n3)cc12.
What is the InChIKey of (4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone?
The InChIKey is IUCGFBDAWUJBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-16-18-15-17(27-24-26-10-8-20(28-24)19-5-3-4-9-25-19)6-7-21(18)32-22(16)23(31)30-13-11-29(2)12-14-30/h3-10,15H,11-14H2,1-2H3,(H,26,27,28).
What are the key properties of (4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone?
(4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone has a molecular weight of 444.56 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[3-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 71233603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).