(4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine

C66H72BrClN18O4 — CID 157248807

IUPAC(4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine
SMILESCN1CCNCC1.O=C(Cl)/C=C/CBr.[C-]#[N+]c1cnc(N[C@@H]2CCN(C(=O)c3ccc(N)cc3)C2)nc1-c1c[nH]c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCN(C)CC4)cc3)C2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C33H35N9O2.C24H21N7O.C5H12N2.C4H4BrClO/c1-34-29-21-36-33(39-31(29)27-20-35-28-7-4-3-6-26(27)28)38-25-13-15-42(22-25)32(44)23-9-11-24(12-10-23)37-30(43)8-5-14-41-18-16-40(2)17-19-41;1-26-21-13-28-24(30-22(21)19-12-27-20-5-3-2-4-18(19)20)29-17-10-11-31(14-17)23(32)15-6-8-16(25)9-7-15;1-7-4-2-6-3-5-7;5-3-1-2-4(6)7/h3-12,20-21,25,35H,13-19,22H2,2H3,(H,37,43)(H,36,38,39);2-9,12-13,17,27H,10-11,14,25H2,(H,28,29,30);6H,2-5H2,1H3;1-2H,3H2/b8-5+;;;2-1+/t25-;17-;;/m11../s1
InChIKeyAWCGDMWIDBIRBU-JTGAMABCSA-N
MW1296.78 g/mol
LogP9.55
Rot. Bonds14

About (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine

(4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine (PubChem CID 157248807) has the molecular formula C66H72BrClN18O4 and a molecular weight of 1296.78 g/mol. Its IUPAC name is (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine.

Molecular Properties

Compound Name(4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine
PubChem CID157248807
Molecular FormulaC66H72BrClN18O4
Molecular Weight1296.78 g/mol
Exact Mass1294.49
IUPAC Name(4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine
SMILESCN1CCNCC1.O=C(Cl)/C=C/CBr.[C-]#[N+]c1cnc(N[C@@H]2CCN(C(=O)c3ccc(N)cc3)C2)nc1-c1c[nH]c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCN(C)CC4)cc3)C2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C33H35N9O2.C24H21N7O.C5H12N2.C4H4BrClO/c1-34-29-21-36-33(39-31(29)27-20-35-28-7-4-3-6-26(27)28)38-25-13-15-42(22-25)32(44)23-9-11-24(12-10-23)37-30(43)8-5-14-41-18-16-40(2)17-19-41;1-26-21-13-28-24(30-22(21)19-12-27-20-5-3-2-4-18(19)20)29-17-10-11-31(14-17)23(32)15-6-8-16(25)9-7-15;1-7-4-2-6-3-5-7;5-3-1-2-4(6)7/h3-12,20-21,25,35H,13-19,22H2,2H3,(H,37,43)(H,36,38,39);2-9,12-13,17,27H,10-11,14,25H2,(H,28,29,30);6H,2-5H2,1H3;1-2H,3H2/b8-5+;;;2-1+/t25-;17-;;/m11../s1
InChIKeyAWCGDMWIDBIRBU-JTGAMABCSA-N
XLogP9.55
TPSA250.48 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001296.78
LogP ≤ 59.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine with MolForge

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Related Compounds

4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]benzamide
CID 44308543
4-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoyl]amino]-N-[4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzamide
CID 44387457
4-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]benzamide
CID 44387459
(E)-N-[4-[(3R)-3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 164611038
(E)-N-[4-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 164623114
Ac-Gly-Phe(a,b-dehydro)-D-Arg-D-Lys-Phe(a,b-dehydro)-His-D-Lys-Phe(a,b-dehydro)-Trp-Ala-D-Lys(1)-NH2.Ac-Gly-Phe(a,b-dehydro)-Arg-D-Lys-Phe(a,b-dehydro)-His-D-Lys-Phe(a,b-dehydro)-Trp-Ala-(1)
CID 52941191
Ac-Gly-D-Arg-D-Lys-Phe(a,b-dehydro)-His-D-Lys-Phe(a,b-dehydro)-Trp-Ala-D-Lys(1)-NH2.Ac-Gly-Arg-D-Lys-Phe(a,b-dehydro)-His-D-Lys-Phe(a,b-dehydro)-Trp-Ala-(1)
CID 52944804
Ac-Gly-D-Lys-Phe(a,b-dehydro)-His-D-Lys-Phe(a,b-dehydro)-Trp-Ala-D-Lys(1)-NH2.Ac-Gly-D-Lys-Phe(a,b-dehydro)-His-D-Lys-Phe(a,b-dehydro)-Trp-Ala-(1)
CID 52947734
Ac-Gly-His-D-Lys-Phe(a,b-dehydro)-Trp-Ala-D-Lys(1)-NH2.Ac-Gly-His-D-Lys-Phe(a,b-dehydro)-Trp-Ala-(1)
CID 52948481
3-[6-[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177654937
3-[6-[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]amino]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177656045
Bombesin(6-14), Tpi(6)-Leu(13)-psi(CH2N)-Tpi(14)-
CID 5492666

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine?
The IUPAC name of (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine (CID 157248807) is (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine.
What is the SMILES notation for (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine?
The canonical SMILES for (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine is CN1CCNCC1.O=C(Cl)/C=C/CBr.[C-]#[N+]c1cnc(N[C@@H]2CCN(C(=O)c3ccc(N)cc3)C2)nc1-c1c[nH]c2ccccc12.[C-]#[N+]c1cnc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCN(C)CC4)cc3)C2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine?
The InChIKey is AWCGDMWIDBIRBU-JTGAMABCSA-N. The full InChI is InChI=1S/C33H35N9O2.C24H21N7O.C5H12N2.C4H4BrClO/c1-34-29-21-36-33(39-31(29)27-20-35-28-7-4-3-6-26(27)28)38-25-13-15-42(22-25)32(44)23-9-11-24(12-10-23)37-30(43)8-5-14-41-18-16-40(2)17-19-41;1-26-21-13-28-24(30-22(21)19-12-27-20-5-3-2-4-18(19)20)29-17-10-11-31(14-17)23(32)15-6-8-16(25)9-7-15;1-7-4-2-6-3-5-7;5-3-1-2-4(6)7/h3-12,20-21,25,35H,13-19,22H2,2H3,(H,37,43)(H,36,38,39);2-9,12-13,17,27H,10-11,14,25H2,(H,28,29,30);6H,2-5H2,1H3;1-2H,3H2/b8-5+;;;2-1+/t25-;17-;;/m11../s1.
What are the key properties of (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine?
(4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine has a molecular weight of 1296.78 g/mol, XLogP of 9.55, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-N-[4-[(3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(4-methylpiperazin-1-yl)but-2-enamide;1-methylpiperazine is sourced from PubChem (CID 157248807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).