4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile

C76H87Cl5F5N17O4S4 — CID 159063447

About 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile

4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile (PubChem CID 159063447) has the molecular formula C76H87Cl5F5N17O4S4 and a molecular weight of 1703.17 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile.

Molecular Properties

• Compound Name: 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile
• PubChem CID: 159063447
• Molecular Formula: C76H87Cl5F5N17O4S4
• Molecular Weight: 1703.17 g/mol
• Exact Mass: 1699.44
• IUPAC Name: 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile
• SMILES: C.CC(C)(C)c1nc(-c2c[nH]c3ncc(Cl)cc23)nc(C[C@H]2CCCC[C@@H]2C(=O)O)c1F.CS(=O)c1nc(-c2c[nH]c3ncc(Cl)cc23)nc(C(C)(C)C)c1F.CSc1nc(-c2c[nH]c3ncc(Cl)cc23)nc(C(C)(C)C)c1F.CSc1nc(Cl)nc(C(C)(C)C)c1F.CSc1nc(Cl)ncc1F.N#CCC1CCCO1
• InChI: InChI=1S/C23H26ClFN4O2.C16H16ClFN4OS.C16H16ClFN4S.C9H12ClFN2S.C6H9NO.C5H4ClFN2S.CH4/c1-23(2,3)19-18(25)17(8-12-6-4-5-7-14(12)22(30)31)28-21(29-19)16-11-27-20-15(16)9-13(24)10-26-20;1-16(2,3)12-11(18)15(24(4)23)22-14(21-12)10-7-20-13-9(10)5-8(17)6-19-13;1-16(2,3)12-11(18)15(23-4)22-14(21-12)10-7-20-13-9(10)5-8(17)6-19-13;1-9(2,3)6-5(11)7(14-4)13-8(10)12-6;7-4-3-6-2-1-5-8-6;1-10-4-3(7)2-8-5(6)9-4;/h9-12,14H,4-8H2,1-3H3,(H,26,27)(H,30,31);5-7H,1-4H3,(H,19,20);5-7H,1-4H3,(H,19,20);1-4H3;6H,1-3,5H2;2H,1H3;1H4/t12-,14+;;;;;;/m1....../s1
• InChIKey: JYTJYRGTACUICX-FSXAZKICSA-N
• XLogP: 21.22
• TPSA: 302.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.17
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile?

The IUPAC name of 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile (CID 159063447) is 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile.

What is the SMILES notation for 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile?

The canonical SMILES for 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile is C.CC(C)(C)c1nc(-c2c[nH]c3ncc(Cl)cc23)nc(C[C@H]2CCCC[C@@H]2C(=O)O)c1F.CS(=O)c1nc(-c2c[nH]c3ncc(Cl)cc23)nc(C(C)(C)C)c1F.CSc1nc(-c2c[nH]c3ncc(Cl)cc23)nc(C(C)(C)C)c1F.CSc1nc(Cl)nc(C(C)(C)C)c1F.CSc1nc(Cl)ncc1F.N#CCC1CCCO1.

What is the InChIKey of 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile?

The InChIKey is JYTJYRGTACUICX-FSXAZKICSA-N. The full InChI is InChI=1S/C23H26ClFN4O2.C16H16ClFN4OS.C16H16ClFN4S.C9H12ClFN2S.C6H9NO.C5H4ClFN2S.CH4/c1-23(2,3)19-18(25)17(8-12-6-4-5-7-14(12)22(30)31)28-21(29-19)16-11-27-20-15(16)9-13(24)10-26-20;1-16(2,3)12-11(18)15(24(4)23)22-14(21-12)10-7-20-13-9(10)5-8(17)6-19-13;1-16(2,3)12-11(18)15(23-4)22-14(21-12)10-7-20-13-9(10)5-8(17)6-19-13;1-9(2,3)6-5(11)7(14-4)13-8(10)12-6;7-4-3-6-2-1-5-8-6;1-10-4-3(7)2-8-5(6)9-4;/h9-12,14H,4-8H2,1-3H3,(H,26,27)(H,30,31);5-7H,1-4H3,(H,19,20);5-7H,1-4H3,(H,19,20);1-4H3;6H,1-3,5H2;2H,1H3;1H4/t12-,14+;;;;;;/m1....../s1.

What are the key properties of 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile?

4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile has a molecular weight of 1703.17 g/mol, XLogP of 21.22, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-chloro-5-fluoro-6-methylsulfanylpyrimidine;3-(4-tert-butyl-5-fluoro-6-methylsulfanylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-tert-butyl-5-fluoro-6-methylsulfinylpyrimidin-2-yl)-5-chloro-1H-pyrrolo[2,3-b]pyridine;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;cis-(1S,2R)-2-[[6-tert-butyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1-carboxylic acid;methane;2-(oxolan-2-yl)acetonitrile is sourced from PubChem (CID 159063447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).