N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide

C27H37F2N11O4 — CID 165402140

About N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide

N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 165402140) has the molecular formula C27H37F2N11O4 and a molecular weight of 617.66 g/mol. Its IUPAC name is N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide
• PubChem CID: 165402140
• Molecular Formula: C27H37F2N11O4
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.30
• IUPAC Name: N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide
• SMILES: C=CC(=O)N1CC(C(=O)N(C)CCCCN(CCNC=O)c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)C1
• InChI: InChI=1S/C27H37F2N11O4/c1-3-20(42)40-15-18(16-40)24(43)37(2)7-4-5-8-38(9-6-31-17-41)26-34-23(19-14-32-25(30)33-21(19)22(28)29)35-27(36-26)39-10-12-44-13-11-39/h3,14,17-18,22H,1,4-13,15-16H2,2H3,(H,31,41)(H2,30,32,33)
• InChIKey: XCVLGXJYCLCCHK-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 175.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide?

The IUPAC name of N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide (CID 165402140) is N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide.

What is the SMILES notation for N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide?

The canonical SMILES for N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(C(=O)N(C)CCCCN(CCNC=O)c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)C1.

What is the InChIKey of N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide?

The InChIKey is XCVLGXJYCLCCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N11O4/c1-3-20(42)40-15-18(16-40)24(43)37(2)7-4-5-8-38(9-6-31-17-41)26-34-23(19-14-32-25(30)33-21(19)22(28)29)35-27(36-26)39-10-12-44-13-11-39/h3,14,17-18,22H,1,4-13,15-16H2,2H3,(H,31,41)(H2,30,32,33).

What are the key properties of N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide?

N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 617.66 g/mol, XLogP of 0.12, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 165402140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).