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

C118H143Cl4N31O4 — CID 158459762

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

4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-phenylpiperazin-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-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-[4-(4-pyridin-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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;methane (PubChem CID 158459762) has the molecular formula C118H143Cl4N31O4 and a molecular weight of 2201.47 g/mol. Its IUPAC name is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-phenylpiperazin-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-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-[4-(4-pyridin-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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;methane.

Molecular Properties

• Compound Name: 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-phenylpiperazin-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-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-[4-(4-pyridin-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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;methane
• PubChem CID: 158459762
• Molecular Formula: C118H143Cl4N31O4
• Molecular Weight: 2201.47 g/mol
• Exact Mass: 2198.07
• IUPAC Name: 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-phenylpiperazin-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-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-[4-(4-pyridin-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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;methane
• SMILES: C.C.C.C.COc1c(C)cnc(Cn2cc(C#CCCCN3CCN(c4ccccc4)CC3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCCN3CCN(c4ccccc4)CC3)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCCN3CCN(c4ccccn4)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.C29H32ClN7O.C28H31ClN8O.C27H30ClN9O.4CH4/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;1-20-17-32-24(21(2)26(20)38-3)19-37-18-22(25-27(30)33-29(31)34-28(25)37)9-7-8-12-35-13-15-36(16-14-35)23-10-5-4-6-11-23;1-19-16-32-22(20(2)25(19)38-3)18-37-17-21(24-26(29)33-28(30)34-27(24)37)8-5-7-11-35-12-14-36(15-13-35)23-9-4-6-10-31-23;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);4-6,10-11,17-18H,8,12-16,19H2,1-3H3,(H2,31,33,34);4,6,9-10,16-17H,7,11-15,18H2,1-3H3,(H2,30,33,34);6,8-9,15-16H,5,10-14,17H2,1-3H3,(H2,29,33,34);4*1H4
• InChIKey: HFAGXUFJOIRVFD-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 379.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.47
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

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-[4-(4-phenylpiperazin-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-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-[4-(4-pyridin-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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;methane?

The IUPAC name of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-phenylpiperazin-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-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-[4-(4-pyridin-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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;methane (CID 158459762) is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-phenylpiperazin-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-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-[4-(4-pyridin-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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;methane.

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

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

The InChIKey is HFAGXUFJOIRVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O.C29H32ClN7O.C28H31ClN8O.C27H30ClN9O.4CH4/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;1-20-17-32-24(21(2)26(20)38-3)19-37-18-22(25-27(30)33-29(31)34-28(25)37)9-7-8-12-35-13-15-36(16-14-35)23-10-5-4-6-11-23;1-19-16-32-22(20(2)25(19)38-3)18-37-17-21(24-26(29)33-28(30)34-27(24)37)8-5-7-11-35-12-14-36(15-13-35)23-9-4-6-10-31-23;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);4-6,10-11,17-18H,8,12-16,19H2,1-3H3,(H2,31,33,34);4,6,9-10,16-17H,7,11-15,18H2,1-3H3,(H2,30,33,34);6,8-9,15-16H,5,10-14,17H2,1-3H3,(H2,29,33,34);4*1H4.

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

4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-phenylpiperazin-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-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-[4-(4-pyridin-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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;methane has a molecular weight of 2201.47 g/mol, XLogP of 18.32, 25 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[4-(4-phenylpiperazin-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-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-[4-(4-pyridin-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-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine;methane is sourced from PubChem (CID 158459762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).