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

C27H27N9O4S2 — CID 59020510

IUPAC1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCOc1cc2[nH]c3ncnc(N4CCC(NC(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)C4)c3c2cc1OC
InChIInChI=1S/C27H27N9O4S2/c1-39-21-12-19-20(13-22(21)40-2)34-24-23(19)25(31-15-30-24)36-11-8-17(14-36)33-27(41)32-16-4-6-18(7-5-16)42(37,38)35-26-28-9-3-10-29-26/h3-7,9-10,12-13,15,17H,8,11,14H2,1-2H3,(H,28,29,35)(H,30,31,34)(H2,32,33,41)
InChIKeyOZDWGTWIUQEWJL-UHFFFAOYSA-N
MW605.71 g/mol
LogP3.28
Rot. Bonds8

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

1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 59020510) has the molecular formula C27H27N9O4S2 and a molecular weight of 605.71 g/mol. Its IUPAC name is 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-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)pyrrolidin-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID59020510
Molecular FormulaC27H27N9O4S2
Molecular Weight605.71 g/mol
Exact Mass605.16
IUPAC Name1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCOc1cc2[nH]c3ncnc(N4CCC(NC(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)C4)c3c2cc1OC
InChIInChI=1S/C27H27N9O4S2/c1-39-21-12-19-20(13-22(21)40-2)34-24-23(19)25(31-15-30-24)36-11-8-17(14-36)33-27(41)32-16-4-6-18(7-5-16)42(37,38)35-26-28-9-3-10-29-26/h3-7,9-10,12-13,15,17H,8,11,14H2,1-2H3,(H,28,29,35)(H,30,31,34)(H2,32,33,41)
InChIKeyOZDWGTWIUQEWJL-UHFFFAOYSA-N
XLogP3.28
TPSA159.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.71
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)pyrrolidin-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)pyrrolidin-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 59020510) is 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-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)pyrrolidin-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)pyrrolidin-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is COc1cc2[nH]c3ncnc(N4CCC(NC(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)C4)c3c2cc1OC.
What is the InChIKey of 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is OZDWGTWIUQEWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O4S2/c1-39-21-12-19-20(13-22(21)40-2)34-24-23(19)25(31-15-30-24)36-11-8-17(14-36)33-27(41)32-16-4-6-18(7-5-16)42(37,38)35-26-28-9-3-10-29-26/h3-7,9-10,12-13,15,17H,8,11,14H2,1-2H3,(H,28,29,35)(H,30,31,34)(H2,32,33,41).
What are the key properties of 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 605.71 g/mol, XLogP of 3.28, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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)pyrrolidin-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 59020510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).