N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C51H47F4N14O4+ — CID 163281542

About N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163281542) has the molecular formula C51H47F4N14O4+ and a molecular weight of 996.02 g/mol. Its IUPAC name is N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163281542
• Molecular Formula: C51H47F4N14O4+
• Molecular Weight: 996.02 g/mol
• Exact Mass: 995.38
• IUPAC Name: N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2cc(F)cc(OCCn3cc(Nc4ncc(-c5cc(F)cc(OC(C)C)c5)c(Nc5cc(NC(=O)C=C)ccc5F)n4)c[n+]3C)c2)c1
• InChI: InChI=1S/C51H46F4N14O4/c1-7-46(70)59-34-9-11-42(54)44(21-34)63-48-40(24-56-50(65-48)61-36-23-58-67(5)26-36)30-15-32(52)19-38(17-30)72-14-13-69-28-37(27-68(69)6)62-51-57-25-41(31-16-33(53)20-39(18-31)73-29(3)4)49(66-51)64-45-22-35(10-12-43(45)55)60-47(71)8-2/h7-12,15-29H,1-2,13-14H2,3-6H3,(H5-,56,57,59,60,61,62,63,64,65,66,70,71)/p+1
• InChIKey: GWIBHZIQFRWOEW-UHFFFAOYSA-O
• XLogP: 9.61
• TPSA: 202.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	996.02
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163281542) is N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2cc(F)cc(OCCn3cc(Nc4ncc(-c5cc(F)cc(OC(C)C)c5)c(Nc5cc(NC(=O)C=C)ccc5F)n4)c[n+]3C)c2)c1.

What is the InChIKey of N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GWIBHZIQFRWOEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H46F4N14O4/c1-7-46(70)59-34-9-11-42(54)44(21-34)63-48-40(24-56-50(65-48)61-36-23-58-67(5)26-36)30-15-32(52)19-38(17-30)72-14-13-69-28-37(27-68(69)6)62-51-57-25-41(31-16-33(53)20-39(18-31)73-29(3)4)49(66-51)64-45-22-35(10-12-43(45)55)60-47(71)8-2/h7-12,15-29H,1-2,13-14H2,3-6H3,(H5-,56,57,59,60,61,62,63,64,65,66,70,71)/p+1.

What are the key properties of N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 996.02 g/mol, XLogP of 9.61, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[[5-[3-fluoro-5-[2-[4-[[5-(3-fluoro-5-propan-2-yloxyphenyl)-4-[2-fluoro-5-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-methylpyrazol-2-ium-1-yl]ethoxy]phenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163281542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).