4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol

C57H60Cl3N15O6 — CID 159616141

About 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol

4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol (PubChem CID 159616141) has the molecular formula C57H60Cl3N15O6 and a molecular weight of 1157.56 g/mol. Its IUPAC name is 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol
• PubChem CID: 159616141
• Molecular Formula: C57H60Cl3N15O6
• Molecular Weight: 1157.56 g/mol
• Exact Mass: 1155.39
• IUPAC Name: 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol
• SMILES: COc1c(C)cnc(Cn2cc(C#CCCCO)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C20H22ClN5O2.C19H20ClN5O2.C18H18ClN5O2/c1-12-9-23-15(13(2)17(12)28-3)11-26-10-14(7-5-4-6-8-27)16-18(21)24-20(22)25-19(16)26;1-11-8-22-14(12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25;1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h9-10,27H,4,6,8,11H2,1-3H3,(H2,22,24,25);8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24);7-8,25H,6,9H2,1-3H3,(H2,20,22,23)
• InChIKey: MNHRWOCHFVUXQR-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 297.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1157.56
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol?

The IUPAC name of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol (CID 159616141) is 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol.

What is the SMILES notation for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol?

The canonical SMILES for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol is COc1c(C)cnc(Cn2cc(C#CCCCO)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCCO)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol?

The InChIKey is MNHRWOCHFVUXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2.C19H20ClN5O2.C18H18ClN5O2/c1-12-9-23-15(13(2)17(12)28-3)11-26-10-14(7-5-4-6-8-27)16-18(21)24-20(22)25-19(16)26;1-11-8-22-14(12(2)16(11)27-3)10-25-9-13(6-4-5-7-26)15-17(20)23-19(21)24-18(15)25;1-10-7-21-13(11(2)15(10)26-3)9-24-8-12(5-4-6-25)14-16(19)22-18(20)23-17(14)24/h9-10,27H,4,6,8,11H2,1-3H3,(H2,22,24,25);8-9,26H,5,7,10H2,1-3H3,(H2,21,23,24);7-8,25H,6,9H2,1-3H3,(H2,20,22,23).

What are the key properties of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol?

4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol has a molecular weight of 1157.56 g/mol, XLogP of 7.41, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-yn-1-ol;5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-yn-1-ol;3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-yn-1-ol is sourced from PubChem (CID 159616141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).