4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline

C91H92BrClF6N16O6 — CID 159401075

IUPAC4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline
SMILESC=CC(=O)Cl.C=CC(=O)Nc1c(C)cc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1F.Cc1cc(Br)cc(F)c1N.Cc1cc(C#N)cc(F)c1N.Cc1cc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc(F)c1N.Cc1cc(C(=O)O)cc(F)c1N.Cc1cccc(F)c1N.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1
InChIInChI=1S/C24H23FN4O2.C21H21FN4O.C13H15N3.C8H7FN2.C8H8FNO2.C7H7BrFN.C7H8FN.C3H3ClO/c1-3-22(30)28-23-15(2)10-18(12-19(23)25)24(31)29-9-8-16(14-29)11-21-26-13-17-6-4-5-7-20(17)27-21;1-13-8-16(10-17(22)20(13)23)21(27)26-7-6-14(12-26)9-19-24-11-15-4-2-3-5-18(15)25-19;1-2-4-12-11(3-1)9-15-13(16-12)7-10-5-6-14-8-10;1-5-2-6(4-10)3-7(9)8(5)11;1-4-2-5(8(11)12)3-6(9)7(4)10;1-4-2-5(8)3-6(9)7(4)10;1-5-3-2-4-6(8)7(5)9;1-2-3(4)5/h3-7,10,12-13,16H,1,8-9,11,14H2,2H3,(H,28,30);2-5,8,10-11,14H,6-7,9,12,23H2,1H3;1-4,9-10,14H,5-8H2;2-3H,11H2,1H3;2-3H,10H2,1H3,(H,11,12);2-3H,10H2,1H3;2-4H,9H2,1H3;2H,1H2/t16-;14-;10-;;;;;/m000...../s1
InChIKeyLNIPICJKXIOOCV-KMFXZZGNSA-N
MW1735.19 g/mol
LogP17.19
Rot. Bonds12

About 4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline

4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline (PubChem CID 159401075) has the molecular formula C91H92BrClF6N16O6 and a molecular weight of 1735.19 g/mol. Its IUPAC name is 4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline.

Molecular Properties

Compound Name4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline
PubChem CID159401075
Molecular FormulaC91H92BrClF6N16O6
Molecular Weight1735.19 g/mol
Exact Mass1732.62
IUPAC Name4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline
SMILESC=CC(=O)Cl.C=CC(=O)Nc1c(C)cc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1F.Cc1cc(Br)cc(F)c1N.Cc1cc(C#N)cc(F)c1N.Cc1cc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc(F)c1N.Cc1cc(C(=O)O)cc(F)c1N.Cc1cccc(F)c1N.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1
InChIInChI=1S/C24H23FN4O2.C21H21FN4O.C13H15N3.C8H7FN2.C8H8FNO2.C7H7BrFN.C7H8FN.C3H3ClO/c1-3-22(30)28-23-15(2)10-18(12-19(23)25)24(31)29-9-8-16(14-29)11-21-26-13-17-6-4-5-7-20(17)27-21;1-13-8-16(10-17(22)20(13)23)21(27)26-7-6-14(12-26)9-19-24-11-15-4-2-3-5-18(15)25-19;1-2-4-12-11(3-1)9-15-13(16-12)7-10-5-6-14-8-10;1-5-2-6(4-10)3-7(9)8(5)11;1-4-2-5(8(11)12)3-6(9)7(4)10;1-4-2-5(8)3-6(9)7(4)10;1-5-3-2-4-6(8)7(5)9;1-2-3(4)5/h3-7,10,12-13,16H,1,8-9,11,14H2,2H3,(H,28,30);2-5,8,10-11,14H,6-7,9,12,23H2,1H3;1-4,9-10,14H,5-8H2;2-3H,11H2,1H3;2-3H,10H2,1H3,(H,11,12);2-3H,10H2,1H3;2-4H,9H2,1H3;2H,1H2/t16-;14-;10-;;;;;/m000...../s1
InChIKeyLNIPICJKXIOOCV-KMFXZZGNSA-N
XLogP17.19
TPSA367.35 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001735.19
LogP ≤ 517.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline?
The IUPAC name of 4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline (CID 159401075) is 4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline.
What is the SMILES notation for 4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline?
The canonical SMILES for 4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline is C=CC(=O)Cl.C=CC(=O)Nc1c(C)cc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1F.Cc1cc(Br)cc(F)c1N.Cc1cc(C#N)cc(F)c1N.Cc1cc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc(F)c1N.Cc1cc(C(=O)O)cc(F)c1N.Cc1cccc(F)c1N.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1.
What is the InChIKey of 4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline?
The InChIKey is LNIPICJKXIOOCV-KMFXZZGNSA-N. The full InChI is InChI=1S/C24H23FN4O2.C21H21FN4O.C13H15N3.C8H7FN2.C8H8FNO2.C7H7BrFN.C7H8FN.C3H3ClO/c1-3-22(30)28-23-15(2)10-18(12-19(23)25)24(31)29-9-8-16(14-29)11-21-26-13-17-6-4-5-7-20(17)27-21;1-13-8-16(10-17(22)20(13)23)21(27)26-7-6-14(12-26)9-19-24-11-15-4-2-3-5-18(15)25-19;1-2-4-12-11(3-1)9-15-13(16-12)7-10-5-6-14-8-10;1-5-2-6(4-10)3-7(9)8(5)11;1-4-2-5(8(11)12)3-6(9)7(4)10;1-4-2-5(8)3-6(9)7(4)10;1-5-3-2-4-6(8)7(5)9;1-2-3(4)5/h3-7,10,12-13,16H,1,8-9,11,14H2,2H3,(H,28,30);2-5,8,10-11,14H,6-7,9,12,23H2,1H3;1-4,9-10,14H,5-8H2;2-3H,11H2,1H3;2-3H,10H2,1H3,(H,11,12);2-3H,10H2,1H3;2-4H,9H2,1H3;2H,1H2/t16-;14-;10-;;;;;/m000...../s1.
What are the key properties of 4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline?
4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline has a molecular weight of 1735.19 g/mol, XLogP of 17.19, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-5-methylbenzoic acid;4-amino-3-fluoro-5-methylbenzonitrile;(4-amino-3-fluoro-5-methylphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;4-bromo-2-fluoro-6-methylaniline;2-fluoro-6-methylaniline;N-[2-fluoro-6-methyl-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline is sourced from PubChem (CID 159401075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).