tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one

C137H178N40O5 — CID 158763510

About tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one

tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158763510) has the molecular formula C137H178N40O5 and a molecular weight of 2465.21 g/mol. Its IUPAC name is tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158763510
• Molecular Formula: C137H178N40O5
• Molecular Weight: 2465.21 g/mol
• Exact Mass: 2463.49
• IUPAC Name: tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(=O)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)nc2)CC1.CCC(CC)N1C(=O)C(C)(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21.CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)nc2)CC1.Cc1cn(C2CCCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc12
• InChI: InChI=1S/C27H37N7O2.C23H28N6O.C22H27N7O.C22H31N7O.C22H28N6.C21H27N7/c1-19-18-34(20-8-6-5-7-9-20)24-22(19)17-29-25(31-24)30-23-11-10-21(16-28-23)32-12-14-33(15-13-32)26(35)36-27(2,3)4;1-17(30)27-12-14-28(15-13-27)20-8-6-19(7-9-20)25-23-24-16-18-10-11-29(22(18)26-23)21-4-2-3-5-21;1-16(30)27-10-12-28(13-11-27)19-6-7-20(23-15-19)25-22-24-14-17-8-9-29(21(17)26-22)18-4-2-3-5-18;1-5-15(6-2)29-19-17(22(3,4)20(29)30)14-25-21(27-19)26-18-8-7-16(13-24-18)28-11-9-23-10-12-28;1-26-12-14-27(15-13-26)19-8-6-18(7-9-19)24-22-23-16-17-10-11-28(21(17)25-22)20-4-2-3-5-20;1-26-10-12-27(13-11-26)18-6-7-19(22-15-18)24-21-23-14-16-8-9-28(20(16)25-21)17-4-2-3-5-17/h10-11,16-18,20H,5-9,12-15H2,1-4H3,(H,28,29,30,31);6-11,16,21H,2-5,12-15H2,1H3,(H,24,25,26);6-9,14-15,18H,2-5,10-13H2,1H3,(H,23,24,25,26);7-8,13-15,23H,5-6,9-12H2,1-4H3,(H,24,25,26,27);6-11,16,20H,2-5,12-15H2,1H3,(H,23,24,25);6-9,14-15,17H,2-5,10-13H2,1H3,(H,22,23,24,25)
• InChIKey: IOYVEAOISDZWNP-UHFFFAOYSA-N
• XLogP: 23.07
• TPSA: 431.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 26
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2465.21
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one (CID 158763510) is tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one is CC(=O)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1.CC(=O)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)nc2)CC1.CCC(CC)N1C(=O)C(C)(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21.CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)nc2)CC1.Cc1cn(C2CCCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc12.

What is the InChIKey of tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is IOYVEAOISDZWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2.C23H28N6O.C22H27N7O.C22H31N7O.C22H28N6.C21H27N7/c1-19-18-34(20-8-6-5-7-9-20)24-22(19)17-29-25(31-24)30-23-11-10-21(16-28-23)32-12-14-33(15-13-32)26(35)36-27(2,3)4;1-17(30)27-12-14-28(15-13-27)20-8-6-19(7-9-20)25-23-24-16-18-10-11-29(22(18)26-23)21-4-2-3-5-21;1-16(30)27-10-12-28(13-11-27)19-6-7-20(23-15-19)25-22-24-14-17-8-9-29(21(17)26-22)18-4-2-3-5-18;1-5-15(6-2)29-19-17(22(3,4)20(29)30)14-25-21(27-19)26-18-8-7-16(13-24-18)28-11-9-23-10-12-28;1-26-12-14-27(15-13-26)19-8-6-18(7-9-19)24-22-23-16-17-10-11-28(21(17)25-22)20-4-2-3-5-20;1-26-10-12-27(13-11-26)18-6-7-19(22-15-18)24-21-23-14-16-8-9-28(20(16)25-21)17-4-2-3-5-17/h10-11,16-18,20H,5-9,12-15H2,1-4H3,(H,28,29,30,31);6-11,16,21H,2-5,12-15H2,1H3,(H,24,25,26);6-9,14-15,18H,2-5,10-13H2,1H3,(H,23,24,25,26);7-8,13-15,23H,5-6,9-12H2,1-4H3,(H,24,25,26,27);6-11,16,20H,2-5,12-15H2,1H3,(H,23,24,25);6-9,14-15,17H,2-5,10-13H2,1H3,(H,22,23,24,25).

What are the key properties of tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one?

tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2465.21 g/mol, XLogP of 23.07, 26 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine;7-cyclopentyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine;1-[4-[4-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone;1-[4-[6-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethanone;5,5-dimethyl-7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158763510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).