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

C28H27N9O3S — CID 59020592

IUPACN-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-2-yl]benzamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5cnc(NC(=O)c6ccccc6)nc5)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)33-18-14-29-27(30-15-18)35-26(38)17-6-4-3-5-7-17/h3-7,12-16H,8-11H2,1-2H3,(H,33,41)(H,31,32,34)(H,29,30,35,38)
InChIKeyJSNZTTDDGTWBEV-UHFFFAOYSA-N
MW569.65 g/mol
LogP3.69
Rot. Bonds6

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

N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-2-yl]benzamide (PubChem CID 59020592) has the molecular formula C28H27N9O3S and a molecular weight of 569.65 g/mol. Its IUPAC name is N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-2-yl]benzamide
PubChem CID59020592
Molecular FormulaC28H27N9O3S
Molecular Weight569.65 g/mol
Exact Mass569.20
IUPAC NameN-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-2-yl]benzamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5cnc(NC(=O)c6ccccc6)nc5)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)33-18-14-29-27(30-15-18)35-26(38)17-6-4-3-5-7-17/h3-7,12-16H,8-11H2,1-2H3,(H,33,41)(H,31,32,34)(H,29,30,35,38)
InChIKeyJSNZTTDDGTWBEV-UHFFFAOYSA-N
XLogP3.69
TPSA133.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]pyrimidin-2-yl]benzamide?
The IUPAC name of N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-2-yl]benzamide (CID 59020592) is N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-2-yl]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]pyrimidin-2-yl]benzamide?
The canonical SMILES for N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-2-yl]benzamide is COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5cnc(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]pyrimidin-2-yl]benzamide?
The InChIKey is JSNZTTDDGTWBEV-UHFFFAOYSA-N. 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)33-18-14-29-27(30-15-18)35-26(38)17-6-4-3-5-7-17/h3-7,12-16H,8-11H2,1-2H3,(H,33,41)(H,31,32,34)(H,29,30,35,38).
What are the key properties of N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-2-yl]benzamide?
N-[5-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]pyrimidin-2-yl]benzamide has a molecular weight of 569.65 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 59020592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).