tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C128H159Cl3N38O10 — CID 159822078

About tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 159822078) has the molecular formula C128H159Cl3N38O10 and a molecular weight of 2496.29 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 159822078
• Molecular Formula: C128H159Cl3N38O10
• Molecular Weight: 2496.29 g/mol
• Exact Mass: 2493.22
• IUPAC Name: tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cc(Cl)nc(Cl)c4)ncnc3[nH]2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc5[nH]ccc45)ncnc3[nH]2)CC1.CN1CCN(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)cc(Cl)n2)CC1.CN1CCN(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)cc(N3CCN(C)CC3)n2)CC1.CN1CCN(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)ccn2)CC1
• InChI: InChI=1S/C31H44N10O2.C26H33ClN8O2.C26H34N8O2.C24H26N6O2.C21H22Cl2N6O2/c1-31(2,3)43-30(42)41-8-6-22(7-9-41)25-20-24-28(32-21-33-29(24)35-25)34-23-18-26(39-14-10-37(4)11-15-39)36-27(19-23)40-16-12-38(5)13-17-40;1-26(2,3)37-25(36)35-7-5-17(6-8-35)20-15-19-23(28-16-29-24(19)31-20)30-18-13-21(27)32-22(14-18)34-11-9-33(4)10-12-34;1-26(2,3)36-25(35)34-9-6-18(7-10-34)21-16-20-23(28-17-29-24(20)31-21)30-19-5-8-27-22(15-19)33-13-11-32(4)12-14-33;1-24(2,3)32-23(31)30-11-8-15(9-12-30)20-13-17-21(26-14-27-22(17)29-20)28-19-6-4-5-18-16(19)7-10-25-18;1-21(2,3)31-20(30)29-6-4-12(5-7-29)15-10-14-18(24-11-25-19(14)27-15)26-13-8-16(22)28-17(23)9-13/h6,18-21H,7-17H2,1-5H3,(H2,32,33,34,35,36);5,13-16H,6-12H2,1-4H3,(H2,28,29,30,31,32);5-6,8,15-17H,7,9-14H2,1-4H3,(H2,27,28,29,30,31);4-8,10,13-14,25H,9,11-12H2,1-3H3,(H2,26,27,28,29);4,8-11H,5-7H2,1-3H3,(H2,24,25,26,27,28)
• InChIKey: NMJCUADMZGRGFX-UHFFFAOYSA-N
• XLogP: 22.66
• TPSA: 508.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 19
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2496.29
LogP ≤ 5	22.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 159822078) is tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cc(Cl)nc(Cl)c4)ncnc3[nH]2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc5[nH]ccc45)ncnc3[nH]2)CC1.CN1CCN(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)cc(Cl)n2)CC1.CN1CCN(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)cc(N3CCN(C)CC3)n2)CC1.CN1CCN(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)ccn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is NMJCUADMZGRGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N10O2.C26H33ClN8O2.C26H34N8O2.C24H26N6O2.C21H22Cl2N6O2/c1-31(2,3)43-30(42)41-8-6-22(7-9-41)25-20-24-28(32-21-33-29(24)35-25)34-23-18-26(39-14-10-37(4)11-15-39)36-27(19-23)40-16-12-38(5)13-17-40;1-26(2,3)37-25(36)35-7-5-17(6-8-35)20-15-19-23(28-16-29-24(19)31-20)30-18-13-21(27)32-22(14-18)34-11-9-33(4)10-12-34;1-26(2,3)36-25(35)34-9-6-18(7-10-34)21-16-20-23(28-17-29-24(20)31-21)30-19-5-8-27-22(15-19)33-13-11-32(4)12-14-33;1-24(2,3)32-23(31)30-11-8-15(9-12-30)20-13-17-21(26-14-27-22(17)29-20)28-19-6-4-5-18-16(19)7-10-25-18;1-21(2,3)31-20(30)29-6-4-12(5-7-29)15-10-14-18(24-11-25-19(14)27-15)26-13-8-16(22)28-17(23)9-13/h6,18-21H,7-17H2,1-5H3,(H2,32,33,34,35,36);5,13-16H,6-12H2,1-4H3,(H2,28,29,30,31,32);5-6,8,15-17H,7,9-14H2,1-4H3,(H2,27,28,29,30,31);4-8,10,13-14,25H,9,11-12H2,1-3H3,(H2,26,27,28,29);4,8-11H,5-7H2,1-3H3,(H2,24,25,26,27,28).

What are the key properties of tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 2496.29 g/mol, XLogP of 22.66, 19 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2,6-bis(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[(2,6-dichloro-4-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(1H-indol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 159822078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).