5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

C39H47ClF2N14O4 — CID 162740625

About 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 162740625) has the molecular formula C39H47ClF2N14O4 and a molecular weight of 849.35 g/mol. Its IUPAC name is 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 162740625
• Molecular Formula: C39H47ClF2N14O4
• Molecular Weight: 849.35 g/mol
• Exact Mass: 848.36
• IUPAC Name: 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1c(C)cnc(Cn2cc(C#CCOCCOCCNC3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C39H47ClF2N14O4/c1-23-19-46-28(24(2)31(23)57-3)22-56-21-25(29-32(40)49-37(44)52-35(29)56)5-4-13-58-17-18-59-14-8-45-26-6-9-54(10-7-26)38-50-34(27-20-47-36(43)48-30(27)33(41)42)51-39(53-38)55-11-15-60-16-12-55/h19-21,26,33,45H,6-18,22H2,1-3H3,(H2,43,47,48)(H2,44,49,52)
• InChIKey: BLLIUEYLJIOXTQ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 215.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.35
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 162740625) is 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)cnc(Cn2cc(C#CCOCCOCCNC3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is BLLIUEYLJIOXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47ClF2N14O4/c1-23-19-46-28(24(2)31(23)57-3)22-56-21-25(29-32(40)49-37(44)52-35(29)56)5-4-13-58-17-18-59-14-8-45-26-6-9-54(10-7-26)38-50-34(27-20-47-36(43)48-30(27)33(41)42)51-39(53-38)55-11-15-60-16-12-55/h19-21,26,33,45H,6-18,22H2,1-3H3,(H2,43,47,48)(H2,44,49,52).

What are the key properties of 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 849.35 g/mol, XLogP of 3.38, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[2-[[1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]ethoxy]ethoxy]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 162740625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).