4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide

C35H49N10O4S2+ — CID 123699321

IUPAC4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(cc1OCCCN1CCN(C)CC1)[nH]c1nc[nH+]c(N3CCN(C(=S)Nc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)CC3)c12
InChIInChI=1S/C35H48N10O4S2/c1-40-10-14-42(15-11-40)9-4-22-49-31-24-29-28(23-30(31)48-3)32-33(39-29)36-25-37-34(32)43-16-18-44(19-17-43)35(50)38-26-5-7-27(8-6-26)51(46,47)45-20-12-41(2)13-21-45/h5-8,23-25H,4,9-22H2,1-3H3,(H,38,50)(H,36,37,39)/p+1
InChIKeyYHKSRWVTFOGHGZ-UHFFFAOYSA-O
MW737.98 g/mol
LogP2.01
Rot. Bonds10

About 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide

4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide (PubChem CID 123699321) has the molecular formula C35H49N10O4S2+ and a molecular weight of 737.98 g/mol. Its IUPAC name is 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide
PubChem CID123699321
Molecular FormulaC35H49N10O4S2+
Molecular Weight737.98 g/mol
Exact Mass737.34
IUPAC Name4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(cc1OCCCN1CCN(C)CC1)[nH]c1nc[nH+]c(N3CCN(C(=S)Nc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)CC3)c12
InChIInChI=1S/C35H48N10O4S2/c1-40-10-14-42(15-11-40)9-4-22-49-31-24-29-28(23-30(31)48-3)32-33(39-29)36-25-37-34(32)43-16-18-44(19-17-43)35(50)38-26-5-7-27(8-6-26)51(46,47)45-20-12-41(2)13-21-45/h5-8,23-25H,4,9-22H2,1-3H3,(H,38,50)(H,36,37,39)/p+1
InChIKeyYHKSRWVTFOGHGZ-UHFFFAOYSA-O
XLogP2.01
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.98
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
CID 123638547
N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide
CID 123329154
N-(4-aminophenyl)-4-[6-methoxy-7-[3-(2-methylpyrrolidin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]piperazine-1-carbothioamide
CID 123233275
4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide
CID 123291833
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 11353953
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane
CID 158881281
4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 123222207
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride
CID 24899068
N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
CID 24899825
N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
CID 89210539
N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
CID 173486585
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide (CID 123699321) is 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide is COc1cc2c(cc1OCCCN1CCN(C)CC1)[nH]c1nc[nH+]c(N3CCN(C(=S)Nc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)CC3)c12.
What is the InChIKey of 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide?
The InChIKey is YHKSRWVTFOGHGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H48N10O4S2/c1-40-10-14-42(15-11-40)9-4-22-49-31-24-29-28(23-30(31)48-3)32-33(39-29)36-25-37-34(32)43-16-18-44(19-17-43)35(50)38-26-5-7-27(8-6-26)51(46,47)45-20-12-41(2)13-21-45/h5-8,23-25H,4,9-22H2,1-3H3,(H,38,50)(H,36,37,39)/p+1.
What are the key properties of 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide?
4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide has a molecular weight of 737.98 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 123699321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).