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

C26H22N12O3S — CID 89300735

IUPAC4-[[1-(2-amino-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide
SMILESCOc1cc2[nH]c3nc(N)nc(-n4cnc(NC(=S)Nc5ccc(C(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC
InChIInChI=1S/C26H22N12O3S/c1-40-17-10-15-16(11-18(17)41-2)32-20-19(15)21(34-23(27)33-20)38-12-30-25(37-38)36-26(42)31-14-6-4-13(5-7-14)22(39)35-24-28-8-3-9-29-24/h3-12H,1-2H3,(H3,27,32,33,34)(H,28,29,35,39)(H2,31,36,37,42)
InChIKeyLEGIVZXEPHGJNP-UHFFFAOYSA-N
MW582.61 g/mol
LogP3.14
Rot. Bonds7

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

4-[[1-(2-amino-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide (PubChem CID 89300735) has the molecular formula C26H22N12O3S and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[[1-(2-amino-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-(2-amino-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide
PubChem CID89300735
Molecular FormulaC26H22N12O3S
Molecular Weight582.61 g/mol
Exact Mass582.17
IUPAC Name4-[[1-(2-amino-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide
SMILESCOc1cc2[nH]c3nc(N)nc(-n4cnc(NC(=S)Nc5ccc(C(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC
InChIInChI=1S/C26H22N12O3S/c1-40-17-10-15-16(11-18(17)41-2)32-20-19(15)21(34-23(27)33-20)38-12-30-25(37-38)36-26(42)31-14-6-4-13(5-7-14)22(39)35-24-28-8-3-9-29-24/h3-12H,1-2H3,(H3,27,32,33,34)(H,28,29,35,39)(H2,31,36,37,42)
InChIKeyLEGIVZXEPHGJNP-UHFFFAOYSA-N
XLogP3.14
TPSA195.70 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-amino-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-(2-amino-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide (CID 89300735) is 4-[[1-(2-amino-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-(2-amino-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-(2-amino-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]c3nc(N)nc(-n4cnc(NC(=S)Nc5ccc(C(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC.
What is the InChIKey of 4-[[1-(2-amino-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 LEGIVZXEPHGJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N12O3S/c1-40-17-10-15-16(11-18(17)41-2)32-20-19(15)21(34-23(27)33-20)38-12-30-25(37-38)36-26(42)31-14-6-4-13(5-7-14)22(39)35-24-28-8-3-9-29-24/h3-12H,1-2H3,(H3,27,32,33,34)(H,28,29,35,39)(H2,31,36,37,42).
What are the key properties of 4-[[1-(2-amino-6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]carbamothioylamino]-N-pyrimidin-2-ylbenzamide?
4-[[1-(2-amino-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 582.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-amino-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 89300735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).