acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide

C29H27ClF3N7O4S — CID 154644591

About acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide

acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide (PubChem CID 154644591) has the molecular formula C29H27ClF3N7O4S and a molecular weight of 662.09 g/mol. Its IUPAC name is acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide.

Molecular Properties

• Compound Name: acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide
• PubChem CID: 154644591
• Molecular Formula: C29H27ClF3N7O4S
• Molecular Weight: 662.09 g/mol
• Exact Mass: 661.15
• IUPAC Name: acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCCNS(C)(=O)=O)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1.CC#N
• InChI: InChI=1S/C27H24ClF3N6O4S.C2H3N/c1-15(29)26(38)37-11-9-36(10-12-37)25-18-14-32-23(17-5-3-4-16-6-7-19(30)21(28)20(16)17)22(31)24(18)34-27(35-25)41-13-8-33-42(2,39)40;1-2-3/h3-7,14,33H,1,8-13H2,2H3;1H3
• InChIKey: FIKJZTUKXMBRRT-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 141.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.09
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide?

The IUPAC name of acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide (CID 154644591) is acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide.

What is the SMILES notation for acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide?

The canonical SMILES for acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide is C=C(F)C(=O)N1CCN(c2nc(OCCNS(C)(=O)=O)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1.CC#N.

What is the InChIKey of acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide?

The InChIKey is FIKJZTUKXMBRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O4S.C2H3N/c1-15(29)26(38)37-11-9-36(10-12-37)25-18-14-32-23(17-5-3-4-16-6-7-19(30)21(28)20(16)17)22(31)24(18)34-27(35-25)41-13-8-33-42(2,39)40;1-2-3/h3-7,14,33H,1,8-13H2,2H3;1H3.

What are the key properties of acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide?

acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide has a molecular weight of 662.09 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;N-[2-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide is sourced from PubChem (CID 154644591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).