N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C145H126ClN31O16 — CID 159580669

About N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 159580669) has the molecular formula C145H126ClN31O16 and a molecular weight of 2594.26 g/mol. Its IUPAC name is N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 159580669
• Molecular Formula: C145H126ClN31O16
• Molecular Weight: 2594.26 g/mol
• Exact Mass: 2591.97
• IUPAC Name: N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: CC(=O)CCC(=O)Nc1cc(Cl)cc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.CC(C)(C)NC(=O)Nc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.CCNC(=O)Nc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.CNC(=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)c1.COC(=O)c1cc(NC(=O)CCC(C)=O)cc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.O=C(Cc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc1)c1ccccc1
• InChI: InChI=1S/C27H20N4O2.C26H23N5O5.C24H20ClN5O3.C24H24N6O2.C22H20N6O2.C22H19N5O2/c32-23(19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)31-27-24-22(16-28-26(24)29-17-30-27)25(33)20-9-5-2-6-10-20;1-15(32)8-9-21(33)30-18-10-17(26(35)36-2)11-19(12-18)31-25-22-20(13-27-24(22)28-14-29-25)23(34)16-6-4-3-5-7-16;1-14(31)7-8-20(32)29-17-9-16(25)10-18(11-17)30-24-21-19(12-26-23(21)27-13-28-24)22(33)15-5-3-2-4-6-15;1-24(2,3)30-23(32)29-17-11-7-10-16(12-17)28-22-19-18(13-25-21(19)26-14-27-22)20(31)15-8-5-4-6-9-15;1-2-23-22(30)28-16-10-6-9-15(11-16)27-21-18-17(12-24-20(18)25-13-26-21)19(29)14-7-4-3-5-8-14;1-13-6-3-4-9-16(13)19(28)17-11-24-20-18(17)21(26-12-25-20)27-15-8-5-7-14(10-15)22(29)23-2/h1-14,16-17H,15H2,(H2,28,29,30,31);3-7,10-14H,8-9H2,1-2H3,(H,30,33)(H2,27,28,29,31);2-6,9-13H,7-8H2,1H3,(H,29,32)(H2,26,27,28,30);4-14H,1-3H3,(H2,29,30,32)(H2,25,26,27,28);3-13H,2H2,1H3,(H2,23,28,30)(H2,24,25,26,27);3-12H,1-2H3,(H,23,29)(H2,24,25,26,27)
• InChIKey: MIZBECWMHDGQIU-UHFFFAOYSA-N
• XLogP: 26.81
• TPSA: 671.09 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 40
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2594.26
LogP ≤ 5	26.81
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 159580669) is N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is CC(=O)CCC(=O)Nc1cc(Cl)cc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.CC(C)(C)NC(=O)Nc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.CCNC(=O)Nc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.CNC(=O)c1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)c1.COC(=O)c1cc(NC(=O)CCC(C)=O)cc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.O=C(Cc1ccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)cc1)c1ccccc1.

What is the InChIKey of N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is MIZBECWMHDGQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2.C26H23N5O5.C24H20ClN5O3.C24H24N6O2.C22H20N6O2.C22H19N5O2/c32-23(19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)31-27-24-22(16-28-26(24)29-17-30-27)25(33)20-9-5-2-6-10-20;1-15(32)8-9-21(33)30-18-10-17(26(35)36-2)11-19(12-18)31-25-22-20(13-27-24(22)28-14-29-25)23(34)16-6-4-3-5-7-16;1-14(31)7-8-20(32)29-17-9-16(25)10-18(11-17)30-24-21-19(12-26-23(21)27-13-28-24)22(33)15-5-3-2-4-6-15;1-24(2,3)30-23(32)29-17-11-7-10-16(12-17)28-22-19-18(13-25-21(19)26-14-27-22)20(31)15-8-5-4-6-9-15;1-2-23-22(30)28-16-10-6-9-15(11-16)27-21-18-17(12-24-20(18)25-13-26-21)19(29)14-7-4-3-5-8-14;1-13-6-3-4-9-16(13)19(28)17-11-24-20-18(17)21(26-12-25-20)27-15-8-5-7-14(10-15)22(29)23-2/h1-14,16-17H,15H2,(H2,28,29,30,31);3-7,10-14H,8-9H2,1-2H3,(H,30,33)(H2,27,28,29,31);2-6,9-13H,7-8H2,1H3,(H,29,32)(H2,26,27,28,30);4-14H,1-3H3,(H2,29,30,32)(H2,25,26,27,28);3-13H,2H2,1H3,(H2,23,28,30)(H2,24,25,26,27);3-12H,1-2H3,(H,23,29)(H2,24,25,26,27).

What are the key properties of N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 2594.26 g/mol, XLogP of 26.81, 40 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-chlorophenyl]-4-oxopentanamide;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-tert-butylurea;1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-ethylurea;2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-1-phenylethanone;methyl 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(4-oxopentanoylamino)benzoate;N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 159580669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).