N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide

C28H28N9O3S+ — CID 123581545

IUPACN-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide
SMILESCOc1cc2[nH]c3nc[nH+]c(N4CCN(C(=S)Nc5ncc(NC(=O)c6ccccc6)cn5)CC4)c3c2cc1OC
InChIInChI=1S/C28H27N9O3S/c1-39-21-12-19-20(13-22(21)40-2)34-24-23(19)25(32-16-31-24)36-8-10-37(11-9-36)28(41)35-27-29-14-18(15-30-27)33-26(38)17-6-4-3-5-7-17/h3-7,12-16H,8-11H2,1-2H3,(H,33,38)(H,31,32,34)(H,29,30,35,41)/p+1
InChIKeyBGQXQNREOMVWSI-UHFFFAOYSA-O
MW570.66 g/mol
LogP3.11
Rot. Bonds6

About N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide

N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide (PubChem CID 123581545) has the molecular formula C28H28N9O3S+ and a molecular weight of 570.66 g/mol. Its IUPAC name is N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide
PubChem CID123581545
Molecular FormulaC28H28N9O3S+
Molecular Weight570.66 g/mol
Exact Mass570.20
IUPAC NameN-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide
SMILESCOc1cc2[nH]c3nc[nH+]c(N4CCN(C(=S)Nc5ncc(NC(=O)c6ccccc6)cn5)CC4)c3c2cc1OC
InChIInChI=1S/C28H27N9O3S/c1-39-21-12-19-20(13-22(21)40-2)34-24-23(19)25(32-16-31-24)36-8-10-37(11-9-36)28(41)35-27-29-14-18(15-30-27)33-26(38)17-6-4-3-5-7-17/h3-7,12-16H,8-11H2,1-2H3,(H,33,38)(H,31,32,34)(H,29,30,35,41)/p+1
InChIKeyBGQXQNREOMVWSI-UHFFFAOYSA-O
XLogP3.11
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 53.11
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

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
JAK inhibitor 17b
CID 137321156
3-[(3R)-3-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 138585027
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-Methoxy-7-(2-methoxy-ethoxy)-quinazolin-4-yl]-piperazine-1-carboxylic acid [4-(1H-indol-5-yloxy)-phenyl]-amide
CID 10209993
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide?
The IUPAC name of N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide (CID 123581545) is N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide is COc1cc2[nH]c3nc[nH+]c(N4CCN(C(=S)Nc5ncc(NC(=O)c6ccccc6)cn5)CC4)c3c2cc1OC.
What is the InChIKey of N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide?
The InChIKey is BGQXQNREOMVWSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27N9O3S/c1-39-21-12-19-20(13-22(21)40-2)34-24-23(19)25(32-16-31-24)36-8-10-37(11-9-36)28(41)35-27-29-14-18(15-30-27)33-26(38)17-6-4-3-5-7-17/h3-7,12-16H,8-11H2,1-2H3,(H,33,38)(H,31,32,34)(H,29,30,35,41)/p+1.
What are the key properties of N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide?
N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide has a molecular weight of 570.66 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 123581545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).