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

C109H129Cl4N31O6 — CID 160838681

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

4-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-N-methylpiperazine-1-carboxamide;4-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-N-ethylpiperazine-1-carboxamide;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-[4-(4-pyridin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 160838681) has the molecular formula C109H129Cl4N31O6 and a molecular weight of 2111.25 g/mol. Its IUPAC name is 4-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-N-methylpiperazine-1-carboxamide;4-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-N-ethylpiperazine-1-carboxamide;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-[4-(4-pyridin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-N-methylpiperazine-1-carboxamide;4-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-N-ethylpiperazine-1-carboxamide;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-[4-(4-pyridin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 160838681
• Molecular Formula: C109H129Cl4N31O6
• Molecular Weight: 2111.25 g/mol
• Exact Mass: 2107.95
• IUPAC Name: 4-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-N-methylpiperazine-1-carboxamide;4-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-N-ethylpiperazine-1-carboxamide;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-[4-(4-pyridin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCNC(=O)N1CCN(CCCC#Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)CC1.CNC(=O)N1CCN(CCC#Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)CC1.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
• InChI: InChI=1S/C29H32ClN7O.C28H31ClN8O.C27H35ClN8O2.C25H31ClN8O2/c1-20-17-32-24(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;1-5-30-27(37)35-13-11-34(12-14-35)10-8-6-7-9-20-16-36(25-22(20)24(28)32-26(29)33-25)17-21-19(3)23(38-4)18(2)15-31-21;1-16-13-29-19(17(2)21(16)36-4)15-34-14-18(20-22(26)30-24(27)31-23(20)34)7-5-6-8-32-9-11-33(12-10-32)25(35)28-3/h4-6,10-11,17-18H,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);15-16H,5-6,8,10-14,17H2,1-4H3,(H,30,37)(H2,29,32,33);13-14H,6,8-12,15H2,1-4H3,(H,28,35)(H2,27,30,31)
• InChIKey: SHSUODHIQNEKGO-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 412.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2111.25
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

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

The IUPAC name of 4-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-N-methylpiperazine-1-carboxamide;4-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-N-ethylpiperazine-1-carboxamide;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-[4-(4-pyridin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 160838681) is 4-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-N-methylpiperazine-1-carboxamide;4-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-N-ethylpiperazine-1-carboxamide;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-[4-(4-pyridin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine.

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

The canonical SMILES for 4-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-N-methylpiperazine-1-carboxamide;4-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-N-ethylpiperazine-1-carboxamide;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-[4-(4-pyridin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine is CCNC(=O)N1CCN(CCCC#Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)CC1.CNC(=O)N1CCN(CCC#Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)CC1.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.

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

The InChIKey is SHSUODHIQNEKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O.C28H31ClN8O.C27H35ClN8O2.C25H31ClN8O2/c1-20-17-32-24(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;1-5-30-27(37)35-13-11-34(12-14-35)10-8-6-7-9-20-16-36(25-22(20)24(28)32-26(29)33-25)17-21-19(3)23(38-4)18(2)15-31-21;1-16-13-29-19(17(2)21(16)36-4)15-34-14-18(20-22(26)30-24(27)31-23(20)34)7-5-6-8-32-9-11-33(12-10-32)25(35)28-3/h4-6,10-11,17-18H,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);15-16H,5-6,8,10-14,17H2,1-4H3,(H,30,37)(H2,29,32,33);13-14H,6,8-12,15H2,1-4H3,(H,28,35)(H2,27,30,31).

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

4-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-N-methylpiperazine-1-carboxamide;4-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-N-ethylpiperazine-1-carboxamide;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-[4-(4-pyridin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 2111.25 g/mol, XLogP of 13.64, 24 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-N-methylpiperazine-1-carboxamide;4-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-N-ethylpiperazine-1-carboxamide;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-[4-(4-pyridin-2-ylpiperazin-1-yl)but-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 160838681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).