N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide

C116H142F3N29O4 — CID 161477437

About N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide

N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 161477437) has the molecular formula C116H142F3N29O4 and a molecular weight of 2063.60 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 161477437
• Molecular Formula: C116H142F3N29O4
• Molecular Weight: 2063.60 g/mol
• Exact Mass: 2062.18
• IUPAC Name: N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCC(CC)n1c(C(=O)NC2=NCC=C2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCC(CC)n1c(C(=O)Nc2ccc(C(C)(F)F)cc2)cc2cnc(Nc3ccc(N(C)CCNC)cc3)nc21.CCC(CC)n1c(C(=O)Nc2cccc(C(C)(C)C)c2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCC(CC)n1c(C(=O)Nc2cccc(F)c2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
• InChI: InChI=1S/C32H41N7O.C30H37F2N7O.C28H32FN7O.C26H32N8O/c1-6-26(7-2)39-28(30(40)35-25-10-8-9-23(20-25)32(3,4)5)19-22-21-34-31(37-29(22)39)36-24-11-13-27(14-12-24)38-17-15-33-16-18-38;1-6-24(7-2)39-26(28(40)35-22-10-8-21(9-11-22)30(3,31)32)18-20-19-34-29(37-27(20)39)36-23-12-14-25(15-13-23)38(5)17-16-33-4;1-3-23(4-2)36-25(27(37)32-22-7-5-6-20(29)17-22)16-19-18-31-28(34-26(19)36)33-21-8-10-24(11-9-21)35-14-12-30-13-15-35;1-3-20(4-2)34-22(25(35)31-23-6-5-11-28-23)16-18-17-29-26(32-24(18)34)30-19-7-9-21(10-8-19)33-14-12-27-13-15-33/h8-14,19-21,26,33H,6-7,15-18H2,1-5H3,(H,35,40)(H,34,36,37);8-15,18-19,24,33H,6-7,16-17H2,1-5H3,(H,35,40)(H,34,36,37);5-11,16-18,23,30H,3-4,12-15H2,1-2H3,(H,32,37)(H,31,33,34);5-10,16-17,20,27H,3-4,11-15H2,1-2H3,(H,28,31,35)(H,29,30,32)
• InChIKey: WDXAMXHBVOUPGJ-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 360.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2063.60
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 161477437) is N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is CCC(CC)n1c(C(=O)NC2=NCC=C2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCC(CC)n1c(C(=O)Nc2ccc(C(C)(F)F)cc2)cc2cnc(Nc3ccc(N(C)CCNC)cc3)nc21.CCC(CC)n1c(C(=O)Nc2cccc(C(C)(C)C)c2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCC(CC)n1c(C(=O)Nc2cccc(F)c2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.

What is the InChIKey of N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is WDXAMXHBVOUPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O.C30H37F2N7O.C28H32FN7O.C26H32N8O/c1-6-26(7-2)39-28(30(40)35-25-10-8-9-23(20-25)32(3,4)5)19-22-21-34-31(37-29(22)39)36-24-11-13-27(14-12-24)38-17-15-33-16-18-38;1-6-24(7-2)39-26(28(40)35-22-10-8-21(9-11-22)30(3,31)32)18-20-19-34-29(37-27(20)39)36-23-12-14-25(15-13-23)38(5)17-16-33-4;1-3-23(4-2)36-25(27(37)32-22-7-5-6-20(29)17-22)16-19-18-31-28(34-26(19)36)33-21-8-10-24(11-9-21)35-14-12-30-13-15-35;1-3-20(4-2)34-22(25(35)31-23-6-5-11-28-23)16-18-17-29-26(32-24(18)34)30-19-7-9-21(10-8-19)33-14-12-27-13-15-33/h8-14,19-21,26,33H,6-7,15-18H2,1-5H3,(H,35,40)(H,34,36,37);8-15,18-19,24,33H,6-7,16-17H2,1-5H3,(H,35,40)(H,34,36,37);5-11,16-18,23,30H,3-4,12-15H2,1-2H3,(H,32,37)(H,31,33,34);5-10,16-17,20,27H,3-4,11-15H2,1-2H3,(H,28,31,35)(H,29,30,32).

What are the key properties of N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?

N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 2063.60 g/mol, XLogP of 22.03, 35 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[4-(1,1-difluoroethyl)phenyl]-2-[4-[methyl-[2-(methylamino)ethyl]amino]anilino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;N-(3-fluorophenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-(2H-pyrrol-5-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 161477437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).