N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C116H140F2N30O4 — CID 157251071

About N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide

N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 157251071) has the molecular formula C116H140F2N30O4 and a molecular weight of 2056.60 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 157251071
• Molecular Formula: C116H140F2N30O4
• Molecular Weight: 2056.60 g/mol
• Exact Mass: 2055.16
• IUPAC Name: N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCC(CC)n1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCC(CC)n1c(C(=O)Nc2cccc(C(C)(F)F)c2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCC(CC)n1c(C(=O)Nc2ccccn2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCC(CC)n1c(C(=O)Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
• InChI: InChI=1S/C32H41N7O.C30H35F2N7O.2C27H32N8O/c1-6-26(7-2)39-28(30(40)35-24-10-8-23(9-11-24)32(3,4)5)20-22-21-34-31(37-29(22)39)36-25-12-14-27(15-13-25)38-18-16-33-17-19-38;1-4-24(5-2)39-26(28(40)35-23-8-6-7-21(18-23)30(3,31)32)17-20-19-34-29(37-27(20)39)36-22-9-11-25(12-10-22)38-15-13-33-14-16-38;1-3-22(4-2)35-24(26(36)31-21-6-5-11-29-18-21)16-19-17-30-27(33-25(19)35)32-20-7-9-23(10-8-20)34-14-12-28-13-15-34;1-3-21(4-2)35-23(26(36)32-24-7-5-6-12-29-24)17-19-18-30-27(33-25(19)35)31-20-8-10-22(11-9-20)34-15-13-28-14-16-34/h8-15,20-21,26,33H,6-7,16-19H2,1-5H3,(H,35,40)(H,34,36,37);6-12,17-19,24,33H,4-5,13-16H2,1-3H3,(H,35,40)(H,34,36,37);5-11,16-18,22,28H,3-4,12-15H2,1-2H3,(H,31,36)(H,30,32,33);5-12,17-18,21,28H,3-4,13-16H2,1-2H3,(H,29,32,36)(H,30,31,33)
• InChIKey: AWIVAVJNRKQJCJ-UHFFFAOYSA-N
• XLogP: 21.99
• TPSA: 374.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2056.60
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

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-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 157251071) is N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CCC(CC)n1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCC(CC)n1c(C(=O)Nc2cccc(C(C)(F)F)c2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCC(CC)n1c(C(=O)Nc2ccccn2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCC(CC)n1c(C(=O)Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.

What is the InChIKey of N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is AWIVAVJNRKQJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O.C30H35F2N7O.2C27H32N8O/c1-6-26(7-2)39-28(30(40)35-24-10-8-23(9-11-24)32(3,4)5)20-22-21-34-31(37-29(22)39)36-25-12-14-27(15-13-25)38-18-16-33-17-19-38;1-4-24(5-2)39-26(28(40)35-23-8-6-7-21(18-23)30(3,31)32)17-20-19-34-29(37-27(20)39)36-22-9-11-25(12-10-22)38-15-13-33-14-16-38;1-3-22(4-2)35-24(26(36)31-21-6-5-11-29-18-21)16-19-17-30-27(33-25(19)35)32-20-7-9-23(10-8-20)34-14-12-28-13-15-34;1-3-21(4-2)35-23(26(36)32-24-7-5-6-12-29-24)17-19-18-30-27(33-25(19)35)31-20-8-10-22(11-9-20)34-15-13-28-14-16-34/h8-15,20-21,26,33H,6-7,16-19H2,1-5H3,(H,35,40)(H,34,36,37);6-12,17-19,24,33H,4-5,13-16H2,1-3H3,(H,35,40)(H,34,36,37);5-11,16-18,22,28H,3-4,12-15H2,1-2H3,(H,31,36)(H,30,32,33);5-12,17-18,21,28H,3-4,13-16H2,1-2H3,(H,29,32,36)(H,30,31,33).

What are the key properties of N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 2056.60 g/mol, XLogP of 21.99, 33 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-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-pyridin-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-pentan-3-yl-2-(4-piperazin-1-ylanilino)-N-pyridin-3-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 157251071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).