N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C48H41BrF2N14O4 — CID 163281246

About N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 163281246) has the molecular formula C48H41BrF2N14O4 and a molecular weight of 995.85 g/mol. Its IUPAC name is N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• PubChem CID: 163281246
• Molecular Formula: C48H41BrF2N14O4
• Molecular Weight: 995.85 g/mol
• Exact Mass: 994.26
• IUPAC Name: N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2cc(OC)cc(OCN(C(=O)C=C)c3cccc(Nc4nc(Nc5cnn(C)c5)ncc4-c4ccc(Br)c(F)c4)c3)c2)c1
• InChI: InChI=1S/C48H41BrF2N14O4/c1-6-43(66)56-31-12-14-40(50)42(19-31)60-46-38(24-53-48(62-46)59-33-22-55-64(4)26-33)29-15-35(68-5)20-36(16-29)69-27-65(44(67)7-2)34-10-8-9-30(18-34)57-45-37(28-11-13-39(49)41(51)17-28)23-52-47(61-45)58-32-21-54-63(3)25-32/h6-26H,1-2,27H2,3-5H3,(H,56,66)(H2,52,57,58,61)(H2,53,59,60,62)
• InChIKey: KXPURRCNBYMPOC-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 203.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.85
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 163281246) is N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2cc(OC)cc(OCN(C(=O)C=C)c3cccc(Nc4nc(Nc5cnn(C)c5)ncc4-c4ccc(Br)c(F)c4)c3)c2)c1.

What is the InChIKey of N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The InChIKey is KXPURRCNBYMPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41BrF2N14O4/c1-6-43(66)56-31-12-14-40(50)42(19-31)60-46-38(24-53-48(62-46)59-33-22-55-64(4)26-33)29-15-35(68-5)20-36(16-29)69-27-65(44(67)7-2)34-10-8-9-30(18-34)57-45-37(28-11-13-39(49)41(51)17-28)23-52-47(61-45)58-32-21-54-63(3)25-32/h6-26H,1-2,27H2,3-5H3,(H,56,66)(H2,52,57,58,61)(H2,53,59,60,62).

What are the key properties of N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 995.85 g/mol, XLogP of 9.77, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[3-[[3-[[5-(4-bromo-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-prop-2-enoylanilino]methoxy]-5-methoxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 163281246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).