N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide

C40H47ClF2N14O5 — CID 162740589

About N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide

N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide (PubChem CID 162740589) has the molecular formula C40H47ClF2N14O5 and a molecular weight of 877.36 g/mol. Its IUPAC name is N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide
• PubChem CID: 162740589
• Molecular Formula: C40H47ClF2N14O5
• Molecular Weight: 877.36 g/mol
• Exact Mass: 876.35
• IUPAC Name: N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide
• SMILES: COc1c(C)cnc(Cn2cc(C#CCOCCOCCNC(=O)C3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C40H47ClF2N14O5/c1-23-19-47-28(24(2)31(23)59-3)22-57-21-26(29-32(41)50-38(45)53-35(29)57)5-4-13-60-17-18-61-14-8-46-36(58)25-6-9-55(10-7-25)39-51-34(27-20-48-37(44)49-30(27)33(42)43)52-40(54-39)56-11-15-62-16-12-56/h19-21,25,33H,6-18,22H2,1-3H3,(H,46,58)(H2,44,48,49)(H2,45,50,53)
• InChIKey: FKMYWBUTDOEHMV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 232.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.36
LogP ≤ 5	3.15
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 N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide (CID 162740589) is N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide is COc1c(C)cnc(Cn2cc(C#CCOCCOCCNC(=O)C3CCN(c4nc(-c5cnc(N)nc5C(F)F)nc(N5CCOCC5)n4)CC3)c3c(Cl)nc(N)nc32)c1C.

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

The InChIKey is FKMYWBUTDOEHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClF2N14O5/c1-23-19-47-28(24(2)31(23)59-3)22-57-21-26(29-32(41)50-38(45)53-35(29)57)5-4-13-60-17-18-61-14-8-46-36(58)25-6-9-55(10-7-25)39-51-34(27-20-48-37(44)49-30(27)33(42)43)52-40(54-39)56-11-15-62-16-12-56/h19-21,25,33H,6-18,22H2,1-3H3,(H,46,58)(H2,44,48,49)(H2,45,50,53).

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

N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide has a molecular weight of 877.36 g/mol, XLogP of 3.15, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethyl]-1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 162740589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).