8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride

C52H41ClF2N14O6 — CID 164988446

About 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride

8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 164988446) has the molecular formula C52H41ClF2N14O6 and a molecular weight of 1031.44 g/mol. Its IUPAC name is 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
• PubChem CID: 164988446
• Molecular Formula: C52H41ClF2N14O6
• Molecular Weight: 1031.44 g/mol
• Exact Mass: 1030.30
• IUPAC Name: 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(=O)c(Oc3ccc(F)cc3)cc3cnc(Nc4cnn(C)c4)nc32)c1.Cn1cc(Nc2ncc3cc(Oc4ccc(F)cc4)c(=O)n(-c4cccc(N)c4)c3n2)cn1
• InChI: InChI=1S/C26H20FN7O3.C23H18FN7O2.C3H3ClO/c1-3-23(35)30-18-5-4-6-20(12-18)34-24-16(13-28-26(32-24)31-19-14-29-33(2)15-19)11-22(25(34)36)37-21-9-7-17(27)8-10-21;1-30-13-17(12-27-30)28-23-26-11-14-9-20(33-19-7-5-15(24)6-8-19)22(32)31(21(14)29-23)18-4-2-3-16(25)10-18;1-2-3(4)5/h3-15H,1H2,2H3,(H,30,35)(H,28,31,32);2-13H,25H2,1H3,(H,26,28,29);2H,1H2
• InChIKey: GMUAWHCQAVBCFN-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 245.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.44
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The IUPAC name of 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride (CID 164988446) is 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride.

What is the SMILES notation for 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The canonical SMILES for 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(=O)c(Oc3ccc(F)cc3)cc3cnc(Nc4cnn(C)c4)nc32)c1.Cn1cc(Nc2ncc3cc(Oc4ccc(F)cc4)c(=O)n(-c4cccc(N)c4)c3n2)cn1.

What is the InChIKey of 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The InChIKey is GMUAWHCQAVBCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O3.C23H18FN7O2.C3H3ClO/c1-3-23(35)30-18-5-4-6-20(12-18)34-24-16(13-28-26(32-24)31-19-14-29-33(2)15-19)11-22(25(34)36)37-21-9-7-17(27)8-10-21;1-30-13-17(12-27-30)28-23-26-11-14-9-20(33-19-7-5-15(24)6-8-19)22(32)31(21(14)29-23)18-4-2-3-16(25)10-18;1-2-3(4)5/h3-15H,1H2,2H3,(H,30,35)(H,28,31,32);2-13H,25H2,1H3,(H,26,28,29);2H,1H2.

What are the key properties of 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?

8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1031.44 g/mol, XLogP of 9.02, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminophenyl)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;N-[3-[6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 164988446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).