[3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone

C48H50N11OS+ — CID 123278658

IUPAC[3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1ccc(C)c(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C[n+]3csc4cc(-c5cc(NCC6CCCN(C(=O)c7ccc[nH]7)C6)nc(C)n5)ccc43)n2)c1
InChIInChI=1S/C48H49N11OS/c1-30-13-14-31(2)39(19-30)42-23-46(52-32(3)35-10-6-11-36(20-35)38-25-51-57(5)27-38)56-47(55-42)28-59-29-61-44-21-37(15-16-43(44)59)41-22-45(54-33(4)53-41)50-24-34-9-8-18-58(26-34)48(60)40-12-7-17-49-40/h6-7,10-17,19-23,25,27,29,32,34H,8-9,18,24,26,28H2,1-5H3,(H2-,49,50,52,53,54,55,56,60)/p+1
InChIKeyOXGQLSSHHOVVMP-UHFFFAOYSA-O
MW829.07 g/mol
LogP8.94
Rot. Bonds12

About [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone

[3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 123278658) has the molecular formula C48H50N11OS+ and a molecular weight of 829.07 g/mol. Its IUPAC name is [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID123278658
Molecular FormulaC48H50N11OS+
Molecular Weight829.07 g/mol
Exact Mass828.39
IUPAC Name[3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1ccc(C)c(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C[n+]3csc4cc(-c5cc(NCC6CCCN(C(=O)c7ccc[nH]7)C6)nc(C)n5)ccc43)n2)c1
InChIInChI=1S/C48H49N11OS/c1-30-13-14-31(2)39(19-30)42-23-46(52-32(3)35-10-6-11-36(20-35)38-25-51-57(5)27-38)56-47(55-42)28-59-29-61-44-21-37(15-16-43(44)59)41-22-45(54-33(4)53-41)50-24-34-9-8-18-58(26-34)48(60)40-12-7-17-49-40/h6-7,10-17,19-23,25,27,29,32,34H,8-9,18,24,26,28H2,1-5H3,(H2-,49,50,52,53,54,55,56,60)/p+1
InChIKeyOXGQLSSHHOVVMP-UHFFFAOYSA-O
XLogP8.94
TPSA133.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.07
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Related Compounds

N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 70977637
N-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-1H-pyrazole-5-carboxamide
CID 71464872
US11407738, Example 00425
CID 135149171
US11407738, Cmpd No. 520
CID 154627625
US11407738, Cmpd No. 519
CID 154627637
[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 70977678
4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide
CID 137373749
(5-(4-((4-(1H-pyrazol-4-yl)phenyl)amino)pyrimidin-2-yl)isoindolin-2-yl)(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c] pyridin-2-yl)methanone
CID 137387823
4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide
CID 137394118
4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N,N-dimethylbenzamide
CID 137394119
4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide
CID 137394484
[4-[12-Fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 87113539

Frequently Asked Questions

What is the IUPAC name of [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 123278658) is [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is Cc1ccc(C)c(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(C[n+]3csc4cc(-c5cc(NCC6CCCN(C(=O)c7ccc[nH]7)C6)nc(C)n5)ccc43)n2)c1.
What is the InChIKey of [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is OXGQLSSHHOVVMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H49N11OS/c1-30-13-14-31(2)39(19-30)42-23-46(52-32(3)35-10-6-11-36(20-35)38-25-51-57(5)27-38)56-47(55-42)28-59-29-61-44-21-37(15-16-43(44)59)41-22-45(54-33(4)53-41)50-24-34-9-8-18-58(26-34)48(60)40-12-7-17-49-40/h6-7,10-17,19-23,25,27,29,32,34H,8-9,18,24,26,28H2,1-5H3,(H2-,49,50,52,53,54,55,56,60)/p+1.
What are the key properties of [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 829.07 g/mol, XLogP of 8.94, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[6-[3-[[4-(2,5-dimethylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-3-ium-6-yl]-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 123278658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).