2-chloro-4-methylpyrimidine;(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;methane

C51H63ClN10O6S2 — CID 160650589

About 2-chloro-4-methylpyrimidine;(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;methane

2-chloro-4-methylpyrimidine;(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;methane (PubChem CID 160650589) has the molecular formula C51H63ClN10O6S2 and a molecular weight of 1011.72 g/mol. Its IUPAC name is 2-chloro-4-methylpyrimidine;(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;methane.

Molecular Properties

• Compound Name: 2-chloro-4-methylpyrimidine;(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;methane
• PubChem CID: 160650589
• Molecular Formula: C51H63ClN10O6S2
• Molecular Weight: 1011.72 g/mol
• Exact Mass: 1010.41
• IUPAC Name: 2-chloro-4-methylpyrimidine;(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;methane
• SMILES: 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(Cl)n1
• InChI: InChI=1S/C25H29N5O3S.C20H25N3O3S.C5H5ClN2.CH4/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;1-4-2-3-7-5(6)8-4;/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);2-3H,1H3;1H4/t23-;18-;;/m00../s1
• InChIKey: RKJBNHTUNDBKBA-UXSICEANSA-N
• XLogP: 8.30
• TPSA: 219.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.72
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylpyrimidine;(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;methane?

The IUPAC name of 2-chloro-4-methylpyrimidine;(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;methane (CID 160650589) is 2-chloro-4-methylpyrimidine;(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;methane.

What is the SMILES notation for 2-chloro-4-methylpyrimidine;(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;methane?

The canonical SMILES for 2-chloro-4-methylpyrimidine;(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;methane is 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(Cl)n1.

What is the InChIKey of 2-chloro-4-methylpyrimidine;(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;methane?

The InChIKey is RKJBNHTUNDBKBA-UXSICEANSA-N. The full InChI is InChI=1S/C25H29N5O3S.C20H25N3O3S.C5H5ClN2.CH4/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;1-4-2-3-7-5(6)8-4;/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);2-3H,1H3;1H4/t23-;18-;;/m00../s1.

What are the key properties of 2-chloro-4-methylpyrimidine;(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;methane?

2-chloro-4-methylpyrimidine;(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;methane has a molecular weight of 1011.72 g/mol, XLogP of 8.30, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methylpyrimidine;(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;methane is sourced from PubChem (CID 160650589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).