tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C109H109Cl4N19O17S — CID 159527435

About tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 159527435) has the molecular formula C109H109Cl4N19O17S and a molecular weight of 2131.07 g/mol. Its IUPAC name is tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 159527435
• Molecular Formula: C109H109Cl4N19O17S
• Molecular Weight: 2131.07 g/mol
• Exact Mass: 2127.67
• IUPAC Name: tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.CC(C)(C)OC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.CS(=O)(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCC(CO)CC3)c12
• InChI: InChI=1S/C30H32ClN5O5.C27H26ClN5O4.C26H26ClN5O5S.C26H25ClN4O3/c1-30(2,3)41-29(39)36-15-18(9-10-19(36)16-37)35-28-25-23(14-32-27(25)33-17-34-28)26(38)22-12-11-21(13-24(22)31)40-20-7-5-4-6-8-20;1-16(35)33-13-17(7-8-18(33)14-34)32-27-24-22(12-29-26(24)30-15-31-27)25(36)21-10-9-20(11-23(21)28)37-19-5-3-2-4-6-19;1-38(35,36)32-13-16(7-8-17(32)14-33)31-26-23-21(12-28-25(23)29-15-30-26)24(34)20-10-9-19(11-22(20)27)37-18-5-3-2-4-6-18;27-22-12-19(34-18-4-2-1-3-5-18)10-11-20(22)24(33)21-13-28-25-23(21)26(30-15-29-25)31-17-8-6-16(14-32)7-9-17/h4-8,11-14,17-19,37H,9-10,15-16H2,1-3H3,(H2,32,33,34,35);2-6,9-12,15,17-18,34H,7-8,13-14H2,1H3,(H2,29,30,31,32);2-6,9-12,15-17,33H,7-8,13-14H2,1H3,(H2,28,29,30,31);1-5,10-13,15-17,32H,6-9,14H2,(H2,28,29,30,31)
• InChIKey: MCOGUUJAABEVDN-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 487.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.07
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 159527435) is tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.CC(C)(C)OC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.CS(=O)(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCC(CO)CC3)c12.

What is the InChIKey of tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is MCOGUUJAABEVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O5.C27H26ClN5O4.C26H26ClN5O5S.C26H25ClN4O3/c1-30(2,3)41-29(39)36-15-18(9-10-19(36)16-37)35-28-25-23(14-32-27(25)33-17-34-28)26(38)22-12-11-21(13-24(22)31)40-20-7-5-4-6-8-20;1-16(35)33-13-17(7-8-18(33)14-34)32-27-24-22(12-29-26(24)30-15-31-27)25(36)21-10-9-20(11-23(21)28)37-19-5-3-2-4-6-19;1-38(35,36)32-13-16(7-8-17(32)14-33)31-26-23-21(12-28-25(23)29-15-30-26)24(34)20-10-9-19(11-22(20)27)37-18-5-3-2-4-6-18;27-22-12-19(34-18-4-2-1-3-5-18)10-11-20(22)24(33)21-13-28-25-23(21)26(30-15-29-25)31-17-8-6-16(14-32)7-9-17/h4-8,11-14,17-19,37H,9-10,15-16H2,1-3H3,(H2,32,33,34,35);2-6,9-12,15,17-18,34H,7-8,13-14H2,1H3,(H2,29,30,31,32);2-6,9-12,15-17,33H,7-8,13-14H2,1H3,(H2,28,29,30,31);1-5,10-13,15-17,32H,6-9,14H2,(H2,28,29,30,31).

What are the key properties of tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 2131.07 g/mol, XLogP of 19.65, 29 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate;1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone;(2-chloro-4-phenoxyphenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 159527435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).