2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide

C59H81N11O6S2 — CID 159014152

IUPAC2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCN(C(C)C)C(C)C.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2nccc(C)n2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN[C@H]3C(C)C)cc1.Cc1ccnc(C)n1
InChIInChI=1S/C25H29N5O3S.C20H25N3O3S.C8H19N.C6H8N2/c1-5-34(32,33)21-8-6-18(7-9-21)13-28-24(31)19-12-20-15-30(25-26-11-10-17(4)29-25)23(16(2)3)22(20)27-14-19;1-4-27(25,26)17-7-5-14(6-8-17)10-23-20(24)16-9-15-11-21-18(13(2)3)19(15)22-12-16;1-6-9(7(2)3)8(4)5;1-5-3-4-7-6(2)8-5/h6-12,14,16,23H,5,13,15H2,1-4H3,(H,28,31);5-9,12-13,18,21H,4,10-11H2,1-3H3,(H,23,24);7-8H,6H2,1-5H3;3-4H,1-2H3/t23-;18-;;/m00../s1
InChIKeyJSWIFNPKSDQSDS-UXSICEANSA-N
MW1104.50 g/mol
LogP9.44
Rot. Bonds16

About 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide

2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 159014152) has the molecular formula C59H81N11O6S2 and a molecular weight of 1104.50 g/mol. Its IUPAC name is 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID159014152
Molecular FormulaC59H81N11O6S2
Molecular Weight1104.50 g/mol
Exact Mass1103.58
IUPAC Name2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCN(C(C)C)C(C)C.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2nccc(C)n2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN[C@H]3C(C)C)cc1.Cc1ccnc(C)n1
InChIInChI=1S/C25H29N5O3S.C20H25N3O3S.C8H19N.C6H8N2/c1-5-34(32,33)21-8-6-18(7-9-21)13-28-24(31)19-12-20-15-30(25-26-11-10-17(4)29-25)23(16(2)3)22(20)27-14-19;1-4-27(25,26)17-7-5-14(6-8-17)10-23-20(24)16-9-15-11-21-18(13(2)3)19(15)22-12-16;1-6-9(7(2)3)8(4)5;1-5-3-4-7-6(2)8-5/h6-12,14,16,23H,5,13,15H2,1-4H3,(H,28,31);5-9,12-13,18,21H,4,10-11H2,1-3H3,(H,23,24);7-8H,6H2,1-5H3;3-4H,1-2H3/t23-;18-;;/m00../s1
InChIKeyJSWIFNPKSDQSDS-UXSICEANSA-N
XLogP9.44
TPSA222.33 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.50
LogP ≤ 59.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
CID 52940645
N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide
CID 52943070
6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 50943058
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 58137976
4-(4-Acetylpiperazin-1-yl)-1-[2-[[4-(methylsulfonylmethyl)cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxamide
CID 58137981
(4-methylpiperazin-1-yl)-[4-[[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]amino]phenyl]methanone
CID 89596691
S-N-(4-(ethylsulfonyl)benzyl)-7-isopropyl-6-(4-(trifluoromethyl)pyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
CID 118274939
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282300
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282315
1-cyclopropyl-N-(4-(ethylsulfonyl)benzyl)-2-(((1r,4r)-4-(trifluoromethyl)cyclohexyl)methyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 135288733
(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 146644548
(S)-N-(4-(ethylsulfonyl)benzyl)-7-isopropyl-6-(4-(trifluoromethyl)pyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
CID 146681918

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide (CID 159014152) is 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide is CCN(C(C)C)C(C)C.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(c2nccc(C)n2)[C@H]3C(C)C)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN[C@H]3C(C)C)cc1.Cc1ccnc(C)n1.
What is the InChIKey of 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is JSWIFNPKSDQSDS-UXSICEANSA-N. The full InChI is InChI=1S/C25H29N5O3S.C20H25N3O3S.C8H19N.C6H8N2/c1-5-34(32,33)21-8-6-18(7-9-21)13-28-24(31)19-12-20-15-30(25-26-11-10-17(4)29-25)23(16(2)3)22(20)27-14-19;1-4-27(25,26)17-7-5-14(6-8-17)10-23-20(24)16-9-15-11-21-18(13(2)3)19(15)22-12-16;1-6-9(7(2)3)8(4)5;1-5-3-4-7-6(2)8-5/h6-12,14,16,23H,5,13,15H2,1-4H3,(H,28,31);5-9,12-13,18,21H,4,10-11H2,1-3H3,(H,23,24);7-8H,6H2,1-5H3;3-4H,1-2H3/t23-;18-;;/m00../s1.
What are the key properties of 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 1104.50 g/mol, XLogP of 9.44, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 159014152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).