2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine

C91H114N12O2S2 — CID 159367613

IUPAC2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine
SMILESCC(C)c1ccc2c(c1)=CCN=2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2nn(C)cc2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccnc1.CC(C)c1cnc(C2CC2)nc1.COc1ncc(C(C)C)cn1.Cc1[nH]nc2ccc(C(C)C)cc12.Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/2C11H14N2.C11H13NS.C11H13N.C11H12O.C10H14N2.C10H11NS.C8H12N2O.C8H11N/c1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;1-7(2)9-4-5-11-10(6-9)8(3)12-13-11;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)9-5-11-10(12-6-9)8-3-4-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-4-9-8(11-3)10-5-7;1-7(2)8-4-3-5-9-6-8/h4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;3-5,7-8H,6H2,1-2H3;3-8H,1-2H3;5-8H,3-4H2,1-2H3;3-7H,1-2H3;4-6H,1-3H3;3-7H,1-2H3
InChIKeyLJIHCTZFXPTNOE-UHFFFAOYSA-N
MW1472.13 g/mol
LogP23.91
Rot. Bonds11

About 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine

2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine (PubChem CID 159367613) has the molecular formula C91H114N12O2S2 and a molecular weight of 1472.13 g/mol. Its IUPAC name is 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine.

Molecular Properties

Compound Name2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine
PubChem CID159367613
Molecular FormulaC91H114N12O2S2
Molecular Weight1472.13 g/mol
Exact Mass1470.86
IUPAC Name2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine
SMILESCC(C)c1ccc2c(c1)=CCN=2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2nn(C)cc2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccnc1.CC(C)c1cnc(C2CC2)nc1.COc1ncc(C(C)C)cn1.Cc1[nH]nc2ccc(C(C)C)cc12.Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/2C11H14N2.C11H13NS.C11H13N.C11H12O.C10H14N2.C10H11NS.C8H12N2O.C8H11N/c1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;1-7(2)9-4-5-11-10(6-9)8(3)12-13-11;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)9-5-11-10(12-6-9)8-3-4-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-4-9-8(11-3)10-5-7;1-7(2)8-4-3-5-9-6-8/h4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;3-5,7-8H,6H2,1-2H3;3-8H,1-2H3;5-8H,3-4H2,1-2H3;3-7H,1-2H3;4-6H,1-3H3;3-7H,1-2H3
InChIKeyLJIHCTZFXPTNOE-UHFFFAOYSA-N
XLogP23.91
TPSA171.46 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.13
LogP ≤ 523.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine with MolForge

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Related Compounds

N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
CID 159055312
2,5-dimethylfuran;1,4-dimethylpyrazole;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;(3R)-3-fluoro-1-methylpyrrolidine;(3S)-3-fluoro-1-methylpyrrolidine;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;1-methylimidazole;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;6-methyl-1H-pyridin-2-one;1-methylpyrrole;2-methyl-1H-pyrrole;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;(3S)-1-methylpyrrolidin-3-ol;(3R)-1-methylpyrrolidin-3-ol;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;4-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,2,5-trimethylpyrrole
CID 159645627
3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate
CID 160849399
2,5-dimethylfuran;1,4-dimethylpyrazole;2,4-dimethylpyridine;1,2-dimethylpyrrole;2,5-dimethylthiophene;ethane;2-ethyl-1-methylpyrrole;methane;1-methoxybut-2-ene;2-methyl-1-benzofuran;2-methylcyclopenta-1,3-diene;methylcyclopentane;1-methylcyclopentene;methylcyclopropane;5-methyl-2,3-dihydro-1-benzofuran;4-methyl-3,6-dihydro-2H-pyran;2-methyl-1H-indole;(3-methylphenyl)-pyrrolidin-1-ylmethanone;1-methylpyrazole;5-methyl-1H-pyrazole;2-methylpyridine;6-methyl-1H-pyridin-2-one;bis(1-methylpyrrole);2-methyl-1H-pyrrole;1-methylpyrrolidine;2-methyl-1,3-thiazole;5-methyl-1,3-thiazole;5-methyl-2-(trifluoromethyl)pyridine;toluene;1,2,5-trimethylpyrrole
CID 161510862
2-(cyclopropylmethyl)-5-propan-2-ylindazole;1,2-dimethyl-6-propan-2-ylbenzimidazole;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;bis(2-methyl-5-propan-2-ylindazole);1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-6-propan-2-yl-1-(trifluoromethyl)benzimidazole;6-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;6-propan-2-ylquinoline
CID 164978253
1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
CID 167703604
N'-methyl-N-[2-methyl-6-[4-[[4-(3-methyl-1-benzofuran-5-yl)-6-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]pyrimidin-2-yl]methyl]-1,3-benzothiazol-6-yl]pyrimidin-4-yl]-N'-phenylpropane-1,3-diamine
CID 123560276
2-[3-(1-benzofuran-2-yl)-2-(2-benzofuran-1-yl)-5-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
CID 141002671
3-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]-1H-indazole
CID 141151174
1,3-Ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole
CID 157077113
5-propan-2-yl-1-benzofuran;bis(5-propan-2-yl-1,3-benzothiazole);bis(6-propan-2-yl-1,3-benzothiazole);5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157085276
3-(3H-benzimidazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1,3-benzothiazol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide;3-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide
CID 157145058

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine?
The IUPAC name of 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine (CID 159367613) is 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine.
What is the SMILES notation for 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine?
The canonical SMILES for 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine is CC(C)c1ccc2c(c1)=CCN=2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2nn(C)cc2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccnc1.CC(C)c1cnc(C2CC2)nc1.COc1ncc(C(C)C)cn1.Cc1[nH]nc2ccc(C(C)C)cc12.Cc1nc2ccc(C(C)C)cc2s1.
What is the InChIKey of 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine?
The InChIKey is LJIHCTZFXPTNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14N2.C11H13NS.C11H13N.C11H12O.C10H14N2.C10H11NS.C8H12N2O.C8H11N/c1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;1-7(2)9-4-5-11-10(6-9)8(3)12-13-11;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)9-5-11-10(12-6-9)8-3-4-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-4-9-8(11-3)10-5-7;1-7(2)8-4-3-5-9-6-8/h4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;3-5,7-8H,6H2,1-2H3;3-8H,1-2H3;5-8H,3-4H2,1-2H3;3-7H,1-2H3;4-6H,1-3H3;3-7H,1-2H3.
What are the key properties of 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine?
2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine has a molecular weight of 1472.13 g/mol, XLogP of 23.91, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-propan-2-ylpyrimidine;2-methoxy-5-propan-2-ylpyrimidine;2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-ylindazole;3-methyl-5-propan-2-yl-2H-indazole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2H-indole;3-propan-2-ylpyridine is sourced from PubChem (CID 159367613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).