bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole

C49H56ClN13O4S13 — CID 157117144

IUPACbis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
SMILESCC(C)(C)n1nccc1N.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3ccnn3C(C)(C)C)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C25H28N6O2.C17H15ClN4O2.C7H13N3.S13/c1-13-22(14(2)33-30-13)18-11-19-17(12-21(18)32-7)23-20(27-15(3)28-24(23)29-19)10-16-8-9-26-31(16)25(4,5)6;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-7(2,3)10-6(8)4-5-9-10;1-3-5-7-9-11-13-12-10-8-6-4-2/h8-9,11-12H,10H2,1-7H3,(H,27,28,29);5-6H,1-4H3,(H,19,20,21);4-5H,8H2,1-3H3;
InChIKeyAHNRBYXPVMSCAL-UHFFFAOYSA-N
MW1343.40 g/mol
LogP10.78
Rot. Bonds6

About bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole

bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 157117144) has the molecular formula C49H56ClN13O4S13 and a molecular weight of 1343.40 g/mol. Its IUPAC name is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Namebis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID157117144
Molecular FormulaC49H56ClN13O4S13
Molecular Weight1343.40 g/mol
Exact Mass1341.06
IUPAC Namebis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
SMILESCC(C)(C)n1nccc1N.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3ccnn3C(C)(C)C)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C25H28N6O2.C17H15ClN4O2.C7H13N3.S13/c1-13-22(14(2)33-30-13)18-11-19-17(12-21(18)32-7)23-20(27-15(3)28-24(23)29-19)10-16-8-9-26-31(16)25(4,5)6;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-7(2,3)10-6(8)4-5-9-10;1-3-5-7-9-11-13-12-10-8-6-4-2/h8-9,11-12H,10H2,1-7H3,(H,27,28,29);5-6H,1-4H3,(H,19,20,21);4-5H,8H2,1-3H3;
InChIKeyAHNRBYXPVMSCAL-UHFFFAOYSA-N
XLogP10.78
TPSA215.32 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.40
LogP ≤ 510.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole with MolForge

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Launch Full Analysis

Related Compounds

N-(3-Cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido(4,5-b)indol-4-amine
CID 118340554
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340603
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340538
N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340612
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340663
N-(2-cyclopentyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340684
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-3-propan-2-ylpyrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340720
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340729
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,5-dimethylpyrazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340760
2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol
CID 118340829
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340843
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 138706022

Frequently Asked Questions

What is the IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole (CID 157117144) is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole is CC(C)(C)n1nccc1N.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3ccnn3C(C)(C)C)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.S=S=S=S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is AHNRBYXPVMSCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2.C17H15ClN4O2.C7H13N3.S13/c1-13-22(14(2)33-30-13)18-11-19-17(12-21(18)32-7)23-20(27-15(3)28-24(23)29-19)10-16-8-9-26-31(16)25(4,5)6;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-7(2,3)10-6(8)4-5-9-10;1-3-5-7-9-11-13-12-10-8-6-4-2/h8-9,11-12H,10H2,1-7H3,(H,27,28,29);5-6H,1-4H3,(H,19,20,21);4-5H,8H2,1-3H3;.
What are the key properties of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole?
bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 1343.40 g/mol, XLogP of 10.78, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butylpyrazol-3-amine;4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 157117144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).