1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C26H22N10O4S2 — CID 59020570

IUPAC1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCOc1cc2[nH]c3ncnc(-n4ccc(NC(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC
InChIInChI=1S/C26H22N10O4S2/c1-39-19-12-17-18(13-20(19)40-2)32-23-22(17)24(30-14-29-23)36-11-8-21(34-36)33-26(41)31-15-4-6-16(7-5-15)42(37,38)35-25-27-9-3-10-28-25/h3-14H,1-2H3,(H,27,28,35)(H,29,30,32)(H2,31,33,34,41)
InChIKeyFZBUDDXCAANFPQ-UHFFFAOYSA-N
MW602.66 g/mol
LogP3.71
Rot. Bonds8

About 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 59020570) has the molecular formula C26H22N10O4S2 and a molecular weight of 602.66 g/mol. Its IUPAC name is 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID59020570
Molecular FormulaC26H22N10O4S2
Molecular Weight602.66 g/mol
Exact Mass602.13
IUPAC Name1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCOc1cc2[nH]c3ncnc(-n4ccc(NC(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC
InChIInChI=1S/C26H22N10O4S2/c1-39-19-12-17-18(13-20(19)40-2)32-23-22(17)24(30-14-29-23)36-11-8-21(34-36)33-26(41)31-15-4-6-16(7-5-15)42(37,38)35-25-27-9-3-10-28-25/h3-14H,1-2H3,(H,27,28,35)(H,29,30,32)(H2,31,33,34,41)
InChIKeyFZBUDDXCAANFPQ-UHFFFAOYSA-N
XLogP3.71
TPSA173.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 53.71
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 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 59020570) is 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is COc1cc2[nH]c3ncnc(-n4ccc(NC(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC.
What is the InChIKey of 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is FZBUDDXCAANFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N10O4S2/c1-39-19-12-17-18(13-20(19)40-2)32-23-22(17)24(30-14-29-23)36-11-8-21(34-36)33-26(41)31-15-4-6-16(7-5-15)42(37,38)35-25-27-9-3-10-28-25/h3-14H,1-2H3,(H,27,28,35)(H,29,30,32)(H2,31,33,34,41).
What are the key properties of 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 602.66 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 59020570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).