4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide

C26H26N10O4S2 — CID 59020620

IUPAC4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1cc2[nH]c3nc(N)nc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1O
InChIInChI=1S/C26H26N10O4S2/c1-40-20-14-18-17(13-19(20)37)21-22(31-18)32-24(27)33-23(21)35-9-11-36(12-10-35)26(41)30-15-3-5-16(6-4-15)42(38,39)34-25-28-7-2-8-29-25/h2-8,13-14,37H,9-12H2,1H3,(H,30,41)(H,28,29,34)(H3,27,31,32,33)
InChIKeyXTRHUODURLXBKP-UHFFFAOYSA-N
MW606.69 g/mol
LogP2.52
Rot. Bonds6

About 4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide

4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide (PubChem CID 59020620) has the molecular formula C26H26N10O4S2 and a molecular weight of 606.69 g/mol. Its IUPAC name is 4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
PubChem CID59020620
Molecular FormulaC26H26N10O4S2
Molecular Weight606.69 g/mol
Exact Mass606.16
IUPAC Name4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1cc2[nH]c3nc(N)nc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1O
InChIInChI=1S/C26H26N10O4S2/c1-40-20-14-18-17(13-19(20)37)21-22(31-18)32-24(27)33-23(21)35-9-11-36(12-10-35)26(41)30-15-3-5-16(6-4-15)42(38,39)34-25-28-7-2-8-29-25/h2-8,13-14,37H,9-12H2,1H3,(H,30,41)(H,28,29,34)(H3,27,31,32,33)
InChIKeyXTRHUODURLXBKP-UHFFFAOYSA-N
XLogP2.52
TPSA187.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 52.52
H-Bond Donors ≤ 55
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-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide (CID 59020620) is 4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide is COc1cc2[nH]c3nc(N)nc(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1O.
What is the InChIKey of 4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is XTRHUODURLXBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N10O4S2/c1-40-20-14-18-17(13-19(20)37)21-22(31-18)32-24(27)33-23(21)35-9-11-36(12-10-35)26(41)30-15-3-5-16(6-4-15)42(38,39)34-25-28-7-2-8-29-25/h2-8,13-14,37H,9-12H2,1H3,(H,30,41)(H,28,29,34)(H3,27,31,32,33).
What are the key properties of 4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 606.69 g/mol, XLogP of 2.52, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 59020620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).