N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide

C29H28N8O3S — CID 59020539

IUPACN-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(NC(=O)c6ccccc6)nc5)CC4)c3c2cc1OC
InChIInChI=1S/C29H28N8O3S/c1-39-22-14-20-21(15-23(22)40-2)34-26-25(20)27(32-17-31-26)36-10-12-37(13-11-36)29(41)33-19-8-9-24(30-16-19)35-28(38)18-6-4-3-5-7-18/h3-9,14-17H,10-13H2,1-2H3,(H,33,41)(H,30,35,38)(H,31,32,34)
InChIKeyPJOKQJAUNHVLBR-UHFFFAOYSA-N
MW568.66 g/mol
LogP4.29
Rot. Bonds6

About N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide

N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide (PubChem CID 59020539) has the molecular formula C29H28N8O3S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide
PubChem CID59020539
Molecular FormulaC29H28N8O3S
Molecular Weight568.66 g/mol
Exact Mass568.20
IUPAC NameN-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(NC(=O)c6ccccc6)nc5)CC4)c3c2cc1OC
InChIInChI=1S/C29H28N8O3S/c1-39-22-14-20-21(15-23(22)40-2)34-26-25(20)27(32-17-31-26)36-10-12-37(13-11-36)29(41)33-19-8-9-24(30-16-19)35-28(38)18-6-4-3-5-7-18/h3-9,14-17H,10-13H2,1-2H3,(H,33,41)(H,30,35,38)(H,31,32,34)
InChIKeyPJOKQJAUNHVLBR-UHFFFAOYSA-N
XLogP4.29
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-{5-[(7-{[(2S)-2-Hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-YL)amino]pyrimidin-2-YL}benzamide
CID 5494424
2-(4-(3,4-Dimethoxyphenylamino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
CID 24767923
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
N-[2-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-5-yl]benzamide
CID 23646073
4-ethyl-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646076
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10156251
4-(6,7-Dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-piperazine-1-carbothioic acid [4-(pyrimidin-2-ylsulfamoyl)-phenyl]-amide
CID 11353953
Piperazine, 1-[2-amino-6-(3,4-dimethoxyphenyl)-4-pteridinyl]-4-benzoyl-
CID 11374836
N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 24769779
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(pyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24960306
[4-[[6,7-Dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 71738546
4,5-Dimethoxy-9-piperidin-4-yl-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
CID 138585111

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide?
The IUPAC name of N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide (CID 59020539) is N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide?
The canonical SMILES for N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide is COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(NC(=O)c6ccccc6)nc5)CC4)c3c2cc1OC.
What is the InChIKey of N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide?
The InChIKey is PJOKQJAUNHVLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3S/c1-39-22-14-20-21(15-23(22)40-2)34-26-25(20)27(32-17-31-26)36-10-12-37(13-11-36)29(41)33-19-8-9-24(30-16-19)35-28(38)18-6-4-3-5-7-18/h3-9,14-17H,10-13H2,1-2H3,(H,33,41)(H,30,35,38)(H,31,32,34).
What are the key properties of N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide?
N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide has a molecular weight of 568.66 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]-2-pyridinyl]benzamide is sourced from PubChem (CID 59020539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).