4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride

C51H57Cl4N9O11 — CID 157481346

IUPAC4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1OC.C=CC(=O)Nc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1N.Cl.Clc1cnc(C[C@@H]2CCNC2)nc1
InChIInChI=1S/C20H21ClN4O3.C11H11NO4.C9H12ClN3.C8H9NO3.C3H3ClO.ClH/c1-3-19(26)24-16-5-4-14(9-17(16)28-2)20(27)25-7-6-13(12-25)8-18-22-10-15(21)11-23-18;1-3-10(13)12-8-5-4-7(11(14)15)6-9(8)16-2;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;1-12-7-4-5(8(10)11)2-3-6(7)9;1-2-3(4)5;/h3-5,9-11,13H,1,6-8,12H2,2H3,(H,24,26);3-6H,1H2,2H3,(H,12,13)(H,14,15);5-7,11H,1-4H2;2-4H,9H2,1H3,(H,10,11);2H,1H2;1H/t13-;;7-;;;/m0.0.../s1
InChIKeyJDIXFGVFAKQUNB-ALDXYBBKSA-N
MW1113.88 g/mol
LogP8.10
Rot. Bonds15

About 4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride

4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride (PubChem CID 157481346) has the molecular formula C51H57Cl4N9O11 and a molecular weight of 1113.88 g/mol. Its IUPAC name is 4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride
PubChem CID157481346
Molecular FormulaC51H57Cl4N9O11
Molecular Weight1113.88 g/mol
Exact Mass1111.29
IUPAC Name4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1OC.C=CC(=O)Nc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1N.Cl.Clc1cnc(C[C@@H]2CCNC2)nc1
InChIInChI=1S/C20H21ClN4O3.C11H11NO4.C9H12ClN3.C8H9NO3.C3H3ClO.ClH/c1-3-19(26)24-16-5-4-14(9-17(16)28-2)20(27)25-7-6-13(12-25)8-18-22-10-15(21)11-23-18;1-3-10(13)12-8-5-4-7(11(14)15)6-9(8)16-2;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;1-12-7-4-5(8(10)11)2-3-6(7)9;1-2-3(4)5;/h3-5,9-11,13H,1,6-8,12H2,2H3,(H,24,26);3-6H,1H2,2H3,(H,12,13)(H,14,15);5-7,11H,1-4H2;2-4H,9H2,1H3,(H,10,11);2H,1H2;1H/t13-;;7-;;;/m0.0.../s1
InChIKeyJDIXFGVFAKQUNB-ALDXYBBKSA-N
XLogP8.10
TPSA287.48 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.88
LogP ≤ 58.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride?
The IUPAC name of 4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride (CID 157481346) is 4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride?
The canonical SMILES for 4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1OC.C=CC(=O)Nc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1N.Cl.Clc1cnc(C[C@@H]2CCNC2)nc1.
What is the InChIKey of 4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride?
The InChIKey is JDIXFGVFAKQUNB-ALDXYBBKSA-N. The full InChI is InChI=1S/C20H21ClN4O3.C11H11NO4.C9H12ClN3.C8H9NO3.C3H3ClO.ClH/c1-3-19(26)24-16-5-4-14(9-17(16)28-2)20(27)25-7-6-13(12-25)8-18-22-10-15(21)11-23-18;1-3-10(13)12-8-5-4-7(11(14)15)6-9(8)16-2;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;1-12-7-4-5(8(10)11)2-3-6(7)9;1-2-3(4)5;/h3-5,9-11,13H,1,6-8,12H2,2H3,(H,24,26);3-6H,1H2,2H3,(H,12,13)(H,14,15);5-7,11H,1-4H2;2-4H,9H2,1H3,(H,10,11);2H,1H2;1H/t13-;;7-;;;/m0.0.../s1.
What are the key properties of 4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride?
4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride has a molecular weight of 1113.88 g/mol, XLogP of 8.10, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 157481346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).