Question 1

What is the IUPAC name of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

Accepted Answer

The IUPAC name of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol (CID 159300381) is tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol.

Question 2

What is the SMILES notation for tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

Accepted Answer

The canonical SMILES for tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol is COCC(O)CN1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.COCC(O)CN1CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCNC4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)(=O)=O)n3)c3cc(Cl)cnc32)cc1.

Question 3

What is the InChIKey of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

Accepted Answer

The InChIKey is LBGGSFBWYZRNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O4S.C27H30ClFN6O4S.C23H22ClFN6O2S.C20H24ClFN6O2.C19H14ClFN4O4S2/c1-17-7-9-20(10-8-17)41(38,39)36-16-22(21-12-18(29)13-32-26(21)36)24-31-14-23(30)25(34-24)33-19-6-5-11-35(15-19)27(37)40-28(2,3)4;1-17-5-7-21(8-6-17)40(37,38)35-15-23(22-10-18(28)11-31-27(22)35)25-30-12-24(29)26(33-25)32-19-4-3-9-34(13-19)14-20(36)16-39-2;1-14-4-6-17(7-5-14)34(32,33)31-13-19(18-9-15(24)10-28-23(18)31)21-27-12-20(25)22(30-21)29-16-3-2-8-26-11-16;1-30-11-14(29)10-28-4-2-3-13(9-28)26-20-17(22)8-25-19(27-20)16-7-24-18-15(16)5-12(21)6-23-18;1-11-3-5-13(6-4-11)31(28,29)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)30(2,26)27/h7-10,12-14,16,19H,5-6,11,15H2,1-4H3,(H,31,33,34);5-8,10-12,15,19-20,36H,3-4,9,13-14,16H2,1-2H3,(H,30,32,33);4-7,9-10,12-13,16,26H,2-3,8,11H2,1H3,(H,27,29,30);5-8,13-14,29H,2-4,9-11H2,1H3,(H,23,24)(H,25,26,27);3-10H,1-2H3.

Question 4

What are the key properties of tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol?

Accepted Answer

tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol has a molecular weight of 2607.02 g/mol, XLogP of 19.28, 30 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 159300381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
PubChem CID	159300381
Molecular Formula	C117H120Cl5F5N28O16S5
Molecular Weight	2607.02 g/mol
Exact Mass	2602.64
IUPAC Name	tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate;5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine;1-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol
SMILES	COCC(O)CN1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.COCC(O)CN1CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCNC4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)(=O)=O)n3)c3cc(Cl)cnc32)cc1
InChI	InChI=1S/C28H30ClFN6O4S.C27H30ClFN6O4S.C23H22ClFN6O2S.C20H24ClFN6O2.C19H14ClFN4O4S2/c1-17-7-9-20(10-8-17)41(38,39)36-16-22(21-12-18(29)13-32-26(21)36)24-31-14-23(30)25(34-24)33-19-6-5-11-35(15-19)27(37)40-28(2,3)4;1-17-5-7-21(8-6-17)40(37,38)35-15-23(22-10-18(28)11-31-27(22)35)25-30-12-24(29)26(33-25)32-19-4-3-9-34(13-19)14-20(36)16-39-2;1-14-4-6-17(7-5-14)34(32,33)31-13-19(18-9-15(24)10-28-23(18)31)21-27-12-20(25)22(30-21)29-16-3-2-8-26-11-16;1-30-11-14(29)10-28-4-2-3-13(9-28)26-20-17(22)8-25-19(27-20)16-7-24-18-15(16)5-12(21)6-23-18;1-11-3-5-13(6-4-11)31(28,29)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)30(2,26)27/h7-10,12-14,16,19H,5-6,11,15H2,1-4H3,(H,31,33,34);5-8,10-12,15,19-20,36H,3-4,9,13-14,16H2,1-2H3,(H,30,32,33);4-7,9-10,12-13,16,26H,2-3,8,11H2,1H3,(H,27,29,30);5-8,13-14,29H,2-4,9-11H2,1H3,(H,23,24)(H,25,26,27);3-10H,1-2H3
InChIKey	LBGGSFBWYZRNIA-UHFFFAOYSA-N
XLogP	19.28
TPSA	554.65 Å²
H-Bond Donors	8
H-Bond Acceptors	42
Rotatable Bonds	30
Heavy Atoms	176
Complexity	—

Rule	Value
MW ≤ 500	2607.02
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Molecular Properties

Lipinski Rule of Five

Related Compounds

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