4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide

C26H21N11O3S — CID 89298264

IUPAC4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide
SMILESCOc1cc2[nH]c3ncnc(-n4cnc(NC(=S)Nc5ccc(C(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC
InChIInChI=1S/C26H21N11O3S/c1-39-18-10-16-17(11-19(18)40-2)33-21-20(16)22(30-12-29-21)37-13-31-25(36-37)35-26(41)32-15-6-4-14(5-7-15)23(38)34-24-27-8-3-9-28-24/h3-13H,1-2H3,(H,29,30,33)(H,27,28,34,38)(H2,32,35,36,41)
InChIKeyBZRGMNRMPYTDBR-UHFFFAOYSA-N
MW567.60 g/mol
LogP3.56
Rot. Bonds7

About 4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide

4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide (PubChem CID 89298264) has the molecular formula C26H21N11O3S and a molecular weight of 567.60 g/mol. Its IUPAC name is 4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide
PubChem CID89298264
Molecular FormulaC26H21N11O3S
Molecular Weight567.60 g/mol
Exact Mass567.15
IUPAC Name4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide
SMILESCOc1cc2[nH]c3ncnc(-n4cnc(NC(=S)Nc5ccc(C(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC
InChIInChI=1S/C26H21N11O3S/c1-39-18-10-16-17(11-19(18)40-2)33-21-20(16)22(30-12-29-21)37-13-31-25(36-37)35-26(41)32-15-6-4-14(5-7-15)23(38)34-24-27-8-3-9-28-24/h3-13H,1-2H3,(H,29,30,33)(H,27,28,34,38)(H2,32,35,36,41)
InChIKeyBZRGMNRMPYTDBR-UHFFFAOYSA-N
XLogP3.56
TPSA169.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide?
The IUPAC name of 4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide (CID 89298264) is 4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide.
What is the SMILES notation for 4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide?
The canonical SMILES for 4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide is COc1cc2[nH]c3ncnc(-n4cnc(NC(=S)Nc5ccc(C(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC.
What is the InChIKey of 4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide?
The InChIKey is BZRGMNRMPYTDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N11O3S/c1-39-18-10-16-17(11-19(18)40-2)33-21-20(16)22(30-12-29-21)37-13-31-25(36-37)35-26(41)32-15-6-4-14(5-7-15)23(38)34-24-27-8-3-9-28-24/h3-13H,1-2H3,(H,29,30,33)(H,27,28,34,38)(H2,32,35,36,41).
What are the key properties of 4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide?
4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide has a molecular weight of 567.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 89298264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).