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

C56H76ClN13O6S2 — CID 157482589

IUPAC2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)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)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN[C@H]3C(C)C)nc1.Cc1ccnc(Cl)n1
InChIInChI=1S/C24H28N6O3S.C19H24N4O3S.C8H19N.C5H5ClN2/c1-5-34(32,33)20-7-6-19(26-13-20)12-28-23(31)17-10-18-14-30(24-25-9-8-16(4)29-24)22(15(2)3)21(18)27-11-17;1-4-27(25,26)16-6-5-15(20-11-16)10-23-19(24)14-7-13-8-21-17(12(2)3)18(13)22-9-14;1-6-9(7(2)3)8(4)5;1-4-2-3-7-5(6)8-4/h6-11,13,15,22H,5,12,14H2,1-4H3,(H,28,31);5-7,9,11-12,17,21H,4,8,10H2,1-3H3,(H,23,24);7-8H,6H2,1-5H3;2-3H,1H3/t22-;17-;;/m00../s1
InChIKeyBWIGVKFLGVCWHK-UCUHKZHCSA-N
MW1126.90 g/mol
LogP8.58
Rot. Bonds16

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

2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 157482589) has the molecular formula C56H76ClN13O6S2 and a molecular weight of 1126.90 g/mol. Its IUPAC name is 2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID157482589
Molecular FormulaC56H76ClN13O6S2
Molecular Weight1126.90 g/mol
Exact Mass1125.52
IUPAC Name2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)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)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN[C@H]3C(C)C)nc1.Cc1ccnc(Cl)n1
InChIInChI=1S/C24H28N6O3S.C19H24N4O3S.C8H19N.C5H5ClN2/c1-5-34(32,33)20-7-6-19(26-13-20)12-28-23(31)17-10-18-14-30(24-25-9-8-16(4)29-24)22(15(2)3)21(18)27-11-17;1-4-27(25,26)16-6-5-15(20-11-16)10-23-19(24)14-7-13-8-21-17(12(2)3)18(13)22-9-14;1-6-9(7(2)3)8(4)5;1-4-2-3-7-5(6)8-4/h6-11,13,15,22H,5,12,14H2,1-4H3,(H,28,31);5-7,9,11-12,17,21H,4,8,10H2,1-3H3,(H,23,24);7-8H,6H2,1-5H3;2-3H,1H3/t22-;17-;;/m00../s1
InChIKeyBWIGVKFLGVCWHK-UCUHKZHCSA-N
XLogP8.58
TPSA248.11 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.90
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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

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Related Compounds

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
(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
N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118274943
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-ethyl-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118287343
N-[(4-ethylsulfinylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 123261009
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 129035006
N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 130428510
(7S)-N-[(4-ethylsulfinylphenyl)methyl]-7-propan-2-yl-6-[5-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 138548579
ethane;N-[(4-ethylsulfonylphenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane
CID 144897884

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide (CID 157482589) is 2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)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)nc1.CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN[C@H]3C(C)C)nc1.Cc1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is BWIGVKFLGVCWHK-UCUHKZHCSA-N. The full InChI is InChI=1S/C24H28N6O3S.C19H24N4O3S.C8H19N.C5H5ClN2/c1-5-34(32,33)20-7-6-19(26-13-20)12-28-23(31)17-10-18-14-30(24-25-9-8-16(4)29-24)22(15(2)3)21(18)27-11-17;1-4-27(25,26)16-6-5-15(20-11-16)10-23-19(24)14-7-13-8-21-17(12(2)3)18(13)22-9-14;1-6-9(7(2)3)8(4)5;1-4-2-3-7-5(6)8-4/h6-11,13,15,22H,5,12,14H2,1-4H3,(H,28,31);5-7,9,11-12,17,21H,4,8,10H2,1-3H3,(H,23,24);7-8H,6H2,1-5H3;2-3H,1H3/t22-;17-;;/m00../s1.
What are the key properties of 2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 1126.90 g/mol, XLogP of 8.58, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylpyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 157482589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).