3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate

C₉₉H₁₁₆Cl₂FN₂₄O₁₅P — CID 159985023

About 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate

3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate (PubChem CID 159985023) has the molecular formula C₉₉H₁₁₆Cl₂FN₂₄O₁₅P and a molecular weight of 2003.05 g/mol. Its IUPAC name is 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate.

Molecular Properties

• Compound Name: 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate
• PubChem CID: 159985023
• Molecular Formula: C₉₉H₁₁₆Cl₂FN₂₄O₁₅P
• Molecular Weight: 2003.05 g/mol
• Exact Mass: 2000.82
• IUPAC Name: 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate
• SMILES: C.C=CC(=O)Nc1cc(Cc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1OCCN(C)C.CN(C)CCO.COc1cc(F)c([N+](=O)[O-])cc1Cc1nccc(-c2cnn3ccccc23)n1.COc1cc(OCCN(C)C)c(N)cc1Cc1nccc(-c2cnn3ccccc23)n1.COc1cc(OCCN(C)C)c([N+](=O)[O-])cc1Cc1nccc(-c2cnn3ccccc23)n1.O.O=C(Cl)CCCl.P
• InChI: InChI=1S/C26H28N6O3.C23H24N6O4.C23H26N6O2.C19H14FN5O3.C4H11NO.C3H4Cl2O.CH4.H2O.H3P/c1-5-26(33)30-21-14-18(23(34-4)16-24(21)35-13-12-31(2)3)15-25-27-10-9-20(29-25)19-17-28-32-11-7-6-8-22(19)32;1-27(2)10-11-33-22-14-21(32-3)16(12-20(22)29(30)31)13-23-24-8-7-18(26-23)17-15-25-28-9-5-4-6-19(17)28;1-28(2)10-11-31-22-14-21(30-3)16(12-18(22)24)13-23-25-8-7-19(27-23)17-15-26-29-9-5-4-6-20(17)29;1-28-18-10-14(20)17(25(26)27)8-12(18)9-19-21-6-5-15(23-19)13-11-22-24-7-3-2-4-16(13)24;1-5(2)3-4-6;4-2-1-3(5)6;;;/h5-11,14,16-17H,1,12-13,15H2,2-4H3,(H,30,33);4-9,12,14-15H,10-11,13H2,1-3H3;4-9,12,14-15H,10-11,13,24H2,1-3H3;2-8,10-11H,9H2,1H3;6H,3-4H2,1-2H3;1-2H2;1H4;1H2;1H3
• InChIKey: JVVPPSNDTIGACV-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 460.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.05
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate?

The IUPAC name of 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate (CID 159985023) is 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate.

What is the SMILES notation for 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate?

The canonical SMILES for 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate is C.C=CC(=O)Nc1cc(Cc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1OCCN(C)C.CN(C)CCO.COc1cc(F)c([N+](=O)[O-])cc1Cc1nccc(-c2cnn3ccccc23)n1.COc1cc(OCCN(C)C)c(N)cc1Cc1nccc(-c2cnn3ccccc23)n1.COc1cc(OCCN(C)C)c([N+](=O)[O-])cc1Cc1nccc(-c2cnn3ccccc23)n1.O.O=C(Cl)CCCl.P.

What is the InChIKey of 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate?

The InChIKey is JVVPPSNDTIGACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3.C23H24N6O4.C23H26N6O2.C19H14FN5O3.C4H11NO.C3H4Cl2O.CH4.H2O.H3P/c1-5-26(33)30-21-14-18(23(34-4)16-24(21)35-13-12-31(2)3)15-25-27-10-9-20(29-25)19-17-28-32-11-7-6-8-22(19)32;1-27(2)10-11-33-22-14-21(32-3)16(12-20(22)29(30)31)13-23-24-8-7-18(26-23)17-15-25-28-9-5-4-6-19(17)28;1-28(2)10-11-31-22-14-21(30-3)16(12-18(22)24)13-23-25-8-7-19(27-23)17-15-26-29-9-5-4-6-20(17)29;1-28-18-10-14(20)17(25(26)27)8-12(18)9-19-21-6-5-15(23-19)13-11-22-24-7-3-2-4-16(13)24;1-5(2)3-4-6;4-2-1-3(5)6;;;/h5-11,14,16-17H,1,12-13,15H2,2-4H3,(H,30,33);4-9,12,14-15H,10-11,13H2,1-3H3;4-9,12,14-15H,10-11,13,24H2,1-3H3;2-8,10-11H,9H2,1H3;6H,3-4H2,1-2H3;1-2H2;1H4;1H2;1H3.

What are the key properties of 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate?

3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate has a molecular weight of 2003.05 g/mol, XLogP of 13.84, 36 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloropropanoyl chloride;2-(dimethylamino)ethanol;2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]aniline;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]pyrazolo[1,5-a]pyridine;methane;2-[5-methoxy-2-nitro-4-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)methyl]phenoxy]-N,N-dimethylethanamine;phosphane;hydrate is sourced from PubChem (CID 159985023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159985023 — identifiers, structure, computed properties (public domain)

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