4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine

C38H41ClN11S+ — CID 156898084

IUPAC4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCN(Cc4[nH]c5ccccc5[n+]4-c4ncnc(N5CCN(Cc6[nH]c7ccc(Cl)cc7c6C)CC5)c4C)CC3)ncnc2s1
InChIInChI=1S/C38H40ClN11S/c1-24-18-29-37(42-23-43-38(29)51-24)49-16-12-47(13-17-49)21-34-45-31-6-4-5-7-33(31)50(34)36-26(3)35(40-22-41-36)48-14-10-46(11-15-48)20-32-25(2)28-19-27(39)8-9-30(28)44-32/h4-9,18-19,22-23,44H,10-17,20-21H2,1-3H3/p+1
InChIKeyPAOLFQPFHRIWNA-UHFFFAOYSA-O
MW719.34 g/mol
LogP5.94
Rot. Bonds7

About 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine

4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine (PubChem CID 156898084) has the molecular formula C38H41ClN11S+ and a molecular weight of 719.34 g/mol. Its IUPAC name is 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
PubChem CID156898084
Molecular FormulaC38H41ClN11S+
Molecular Weight719.34 g/mol
Exact Mass718.30
IUPAC Name4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCN(Cc4[nH]c5ccccc5[n+]4-c4ncnc(N5CCN(Cc6[nH]c7ccc(Cl)cc7c6C)CC5)c4C)CC3)ncnc2s1
InChIInChI=1S/C38H40ClN11S/c1-24-18-29-37(42-23-43-38(29)51-24)49-16-12-47(13-17-49)21-34-45-31-6-4-5-7-33(31)50(34)36-26(3)35(40-22-41-36)48-14-10-46(11-15-48)20-32-25(2)28-19-27(39)8-9-30(28)44-32/h4-9,18-19,22-23,44H,10-17,20-21H2,1-3H3/p+1
InChIKeyPAOLFQPFHRIWNA-UHFFFAOYSA-O
XLogP5.94
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.34
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[4-[5-(5-chloro-2-thienyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118414062
2-(6-Chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridine
CID 155525123
7-[3-(5-chloro-1H-indol-3-yl)propyl]-5-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine
CID 174284597
4-[4-(Benzimidazol-2-ylmethyl)piperazinyl]-5,6,7,8-tetrahydrobenzo[b]thiopheno [2,3-d]pyrimidine
CID 1400587
1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1-(5-chloro-4-imidazol-1-yl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]piperidin-4-amine
CID 126562934
4-[4-[4-(5-chlorothiophen-2-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 130455484
6-Chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492987
acetylene;2-[[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-(4-methyl-3-pyridinyl)pyridin-3-amine;2-[2-[[2-(5-chlorothiophen-2-yl)-3-methyl-4-pyridinyl]amino]prop-2-enyl]-6-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine;ethane
CID 145245173
acetylene;2-[[4-(5-chlorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]-6-(5-methyl-3-pyridinyl)pyridin-3-amine;4-cyclopropylpiperidine
CID 145245294
4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methyl-4,5-dihydropyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 156898175
7-chloro-2-(2-phenylethyl)-[1,3]thiazolo[5,4-d]pyrimidine;2-(2-phenylethyl)-N-(3H-pyrrolo[3,4-c]pyridin-6-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 157879888
6-tert-butyl-3-chloro-1H-indole;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;6-tert-butyl-1H-indol-3-amine;6-tert-butyl-1-methylbenzimidazol-3-ium;6-tert-butyl-1-methylindol-3-amine;5-tert-butyl-3-methylpyridin-2-amine;5-tert-butyl-4-methylpyridin-2-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine;chloride
CID 157888888

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine (CID 156898084) is 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine is Cc1cc2c(N3CCN(Cc4[nH]c5ccccc5[n+]4-c4ncnc(N5CCN(Cc6[nH]c7ccc(Cl)cc7c6C)CC5)c4C)CC3)ncnc2s1.
What is the InChIKey of 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The InChIKey is PAOLFQPFHRIWNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H40ClN11S/c1-24-18-29-37(42-23-43-38(29)51-24)49-16-12-47(13-17-49)21-34-45-31-6-4-5-7-33(31)50(34)36-26(3)35(40-22-41-36)48-14-10-46(11-15-48)20-32-25(2)28-19-27(39)8-9-30(28)44-32/h4-9,18-19,22-23,44H,10-17,20-21H2,1-3H3/p+1.
What are the key properties of 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 719.34 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 156898084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).