4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine

C114H129Cl4N33O4 — CID 159034647

About 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 159034647) has the molecular formula C114H129Cl4N33O4 and a molecular weight of 2167.32 g/mol. Its IUPAC name is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 159034647
• Molecular Formula: C114H129Cl4N33O4
• Molecular Weight: 2167.32 g/mol
• Exact Mass: 2163.97
• IUPAC Name: 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1c(C)cnc(Cn2cc(C#CCCCN3CCN(c4ccccc4)CC3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCCCN3CCN(c4ccccn4)CC3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCCCN3CCN(c4ncccn4)CC3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCCN3CCN(c4ncccn4)CC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C30H34ClN7O.C29H33ClN8O.C28H32ClN9O.C27H30ClN9O/c1-21-18-33-25(22(2)27(21)39-3)20-38-19-23(26-28(31)34-30(32)35-29(26)38)10-6-5-9-13-36-14-16-37(17-15-36)24-11-7-4-8-12-24;1-20-17-33-23(21(2)26(20)39-3)19-38-18-22(25-27(30)34-29(31)35-28(25)38)9-5-4-8-12-36-13-15-37(16-14-36)24-10-6-7-11-32-24;1-19-16-33-22(20(2)24(19)39-3)18-38-17-21(23-25(29)34-27(30)35-26(23)38)8-5-4-6-11-36-12-14-37(15-13-36)28-31-9-7-10-32-28;1-18-15-32-21(19(2)23(18)38-3)17-37-16-20(22-24(28)33-26(29)34-25(22)37)7-4-5-10-35-11-13-36(14-12-35)27-30-8-6-9-31-27/h4,7-8,11-12,18-19H,5,9,13-17,20H2,1-3H3,(H2,32,34,35);6-7,10-11,17-18H,4,8,12-16,19H2,1-3H3,(H2,31,34,35);7,9-10,16-17H,4,6,11-15,18H2,1-3H3,(H2,30,34,35);6,8-9,15-16H,5,10-14,17H2,1-3H3,(H2,29,33,34)
• InChIKey: JVHSAQVQDHNQHH-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 405.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2167.32
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 159034647) is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)cnc(Cn2cc(C#CCCCN3CCN(c4ccccc4)CC3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCCCN3CCN(c4ccccn4)CC3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCCCN3CCN(c4ncccn4)CC3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCCN3CCN(c4ncccn4)CC3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is JVHSAQVQDHNQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O.C29H33ClN8O.C28H32ClN9O.C27H30ClN9O/c1-21-18-33-25(22(2)27(21)39-3)20-38-19-23(26-28(31)34-30(32)35-29(26)38)10-6-5-9-13-36-14-16-37(17-15-36)24-11-7-4-8-12-24;1-20-17-33-23(21(2)26(20)39-3)19-38-18-22(25-27(30)34-29(31)35-28(25)38)9-5-4-8-12-36-13-15-37(16-14-36)24-10-6-7-11-32-24;1-19-16-33-22(20(2)24(19)39-3)18-38-17-21(23-25(29)34-27(30)35-26(23)38)8-5-4-6-11-36-12-14-37(15-13-36)28-31-9-7-10-32-28;1-18-15-32-21(19(2)23(18)38-3)17-37-16-20(22-24(28)33-26(29)34-25(22)37)7-4-5-10-35-11-13-36(14-12-35)27-30-8-6-9-31-27/h4,7-8,11-12,18-19H,5,9,13-17,20H2,1-3H3,(H2,32,34,35);6-7,10-11,17-18H,4,8,12-16,19H2,1-3H3,(H2,31,34,35);7,9-10,16-17H,4,6,11-15,18H2,1-3H3,(H2,30,34,35);6,8-9,15-16H,5,10-14,17H2,1-3H3,(H2,29,33,34).

What are the key properties of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine?

4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 2167.32 g/mol, XLogP of 15.34, 27 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-phenylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyridin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 159034647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).