(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C82H98Cl5N17O9 — CID 160818903

IUPAC(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.Cc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.Clc1cnc(C[C@@H]2CCNC2)nc1.Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1
InChIInChI=1S/C22H26ClN5O2.C17H18ClN3O.C16H17ClN4O.C12H15NO4.C9H12ClN3.C6H10ClNO/c1-27(2)10-3-4-21(29)26-19-7-5-17(6-8-19)22(30)28-11-9-16(15-28)12-20-24-13-18(23)14-25-20;1-12-2-4-14(5-3-12)17(22)21-7-6-13(11-21)8-16-19-9-15(18)10-20-16;17-13-8-19-15(20-9-13)7-11-5-6-21(10-11)16(22)12-1-3-14(18)4-2-12;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;1-8(2)5-3-4-6(7)9/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,29);2-5,9-10,13H,6-8,11H2,1H3;1-4,8-9,11H,5-7,10,18H2;4-7H,1-3H3,(H,13,16)(H,14,15);5-7,11H,1-4H2;3-4H,5H2,1-2H3/b4-3+;;;;;4-3+/t16-;13-;11-;;7-;/m000.0./s1
InChIKeySFGSRKFWUMMCMM-RAWQIIETSA-N
MW1643.06 g/mol
LogP13.33
Rot. Bonds20

About (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 160818903) has the molecular formula C82H98Cl5N17O9 and a molecular weight of 1643.06 g/mol. Its IUPAC name is (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID160818903
Molecular FormulaC82H98Cl5N17O9
Molecular Weight1643.06 g/mol
Exact Mass1639.62
IUPAC Name(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.Cc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.Clc1cnc(C[C@@H]2CCNC2)nc1.Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1
InChIInChI=1S/C22H26ClN5O2.C17H18ClN3O.C16H17ClN4O.C12H15NO4.C9H12ClN3.C6H10ClNO/c1-27(2)10-3-4-21(29)26-19-7-5-17(6-8-19)22(30)28-11-9-16(15-28)12-20-24-13-18(23)14-25-20;1-12-2-4-14(5-3-12)17(22)21-7-6-13(11-21)8-16-19-9-15(18)10-20-16;17-13-8-19-15(20-9-13)7-11-5-6-21(10-11)16(22)12-1-3-14(18)4-2-12;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;1-8(2)5-3-4-6(7)9/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,29);2-5,9-10,13H,6-8,11H2,1H3;1-4,8-9,11H,5-7,10,18H2;4-7H,1-3H3,(H,13,16)(H,14,15);5-7,11H,1-4H2;3-4H,5H2,1-2H3/b4-3+;;;;;4-3+/t16-;13-;11-;;7-;/m000.0./s1
InChIKeySFGSRKFWUMMCMM-RAWQIIETSA-N
XLogP13.33
TPSA330.38 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.06
LogP ≤ 513.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

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'}

Analyze (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid with MolForge

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Related Compounds

(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 159250541
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone
CID 159950056
tert-butyl (3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-4-cyclopropyloxy-5-methylpyrimidine;cyclopropanol;N-[4-[(3S)-3-[(4-cyclopropyloxy-5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-cyclopropyloxy-5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,4-dichloro-5-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;hydrochloride
CID 160893090
sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide
CID 157323814
4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride
CID 160988408
(4-aminophenyl)-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;prop-2-enoyl chloride;N-[4-[(3R)-3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 160976572
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylprop-2-enamide;5-chloro-4-methoxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methoxypyrimidine;methane;4-[methyl(prop-2-enoyl)amino]benzoic acid;2,4,5-trichloropyrimidine;hydrochloride
CID 158110859
N-[4-[(3S)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 169426722
tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 154046658
benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate
CID 118033815

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 160818903) is (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.Cc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.Clc1cnc(C[C@@H]2CCNC2)nc1.Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1.
What is the InChIKey of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is SFGSRKFWUMMCMM-RAWQIIETSA-N. The full InChI is InChI=1S/C22H26ClN5O2.C17H18ClN3O.C16H17ClN4O.C12H15NO4.C9H12ClN3.C6H10ClNO/c1-27(2)10-3-4-21(29)26-19-7-5-17(6-8-19)22(30)28-11-9-16(15-28)12-20-24-13-18(23)14-25-20;1-12-2-4-14(5-3-12)17(22)21-7-6-13(11-21)8-16-19-9-15(18)10-20-16;17-13-8-19-15(20-9-13)7-11-5-6-21(10-11)16(22)12-1-3-14(18)4-2-12;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;1-8(2)5-3-4-6(7)9/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,26,29);2-5,9-10,13H,6-8,11H2,1H3;1-4,8-9,11H,5-7,10,18H2;4-7H,1-3H3,(H,13,16)(H,14,15);5-7,11H,1-4H2;3-4H,5H2,1-2H3/b4-3+;;;;;4-3+/t16-;13-;11-;;7-;/m000.0./s1.
What are the key properties of (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
(4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 1643.06 g/mol, XLogP of 13.33, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;(E)-4-(dimethylamino)but-2-enoyl chloride;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 160818903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).