N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid

C26H36ClN7O7S — CID 126618254

About N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid

N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid (PubChem CID 126618254) has the molecular formula C26H36ClN7O7S and a molecular weight of 626.14 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid
• PubChem CID: 126618254
• Molecular Formula: C26H36ClN7O7S
• Molecular Weight: 626.14 g/mol
• Exact Mass: 625.21
• IUPAC Name: N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(OC3CN(S(C)(=O)=O)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.O=CO
• InChI: InChI=1S/C25H34ClN7O5S.CH2O2/c1-6-23(34)28-19-11-20(22(37-4)12-21(19)32-9-7-16(8-10-32)31(2)3)29-25-27-13-18(26)24(30-25)38-17-14-33(15-17)39(5,35)36;2-1-3/h6,11-13,16-17H,1,7-10,14-15H2,2-5H3,(H,28,34)(H,27,29,30);1H,(H,2,3)
• InChIKey: LHPRBPAVRKWJBA-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 166.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.14
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid?

The IUPAC name of N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid (CID 126618254) is N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid.

What is the SMILES notation for N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid?

The canonical SMILES for N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(OC3CN(S(C)(=O)=O)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.O=CO.

What is the InChIKey of N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid?

The InChIKey is LHPRBPAVRKWJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O5S.CH2O2/c1-6-23(34)28-19-11-20(22(37-4)12-21(19)32-9-7-16(8-10-32)31(2)3)29-25-27-13-18(26)24(30-25)38-17-14-33(15-17)39(5,35)36;2-1-3/h6,11-13,16-17H,1,7-10,14-15H2,2-5H3,(H,28,34)(H,27,29,30);1H,(H,2,3).

What are the key properties of N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid?

N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid has a molecular weight of 626.14 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid is sourced from PubChem (CID 126618254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).