4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C70H73BrCl3N11O4 — CID 159877554

IUPAC4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1.Nc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1.O=C(Cl)/C=C/CBr
InChIInChI=1S/C36H39ClN6O2.C30H30ClN5O.C4H4BrClO/c1-43(2)15-5-8-31(44)39-27-12-9-26(10-13-27)33(45)41-35-17-23-16-24(18-35)20-36(19-23,22-35)42-34-38-21-30(37)32(40-34)29-14-11-25-6-3-4-7-28(25)29;31-25-16-33-28(34-26(25)24-10-7-20-3-1-2-4-23(20)24)36-30-14-18-11-19(15-30)13-29(12-18,17-30)35-27(37)21-5-8-22(32)9-6-21;5-3-1-2-4(6)7/h3-10,12-14,21,23-24H,11,15-20,22H2,1-2H3,(H,39,44)(H,41,45)(H,38,40,42);1-6,8-10,16,18-19H,7,11-15,17,32H2,(H,35,37)(H,33,34,36);1-2H,3H2/b8-5+;;2-1+
InChIKeyNTCJLLDUWATZDM-RDNMLRCKSA-N
MW1318.69 g/mol
LogP13.44
Rot. Bonds16

About 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 159877554) has the molecular formula C70H73BrCl3N11O4 and a molecular weight of 1318.69 g/mol. Its IUPAC name is 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
PubChem CID159877554
Molecular FormulaC70H73BrCl3N11O4
Molecular Weight1318.69 g/mol
Exact Mass1315.41
IUPAC Name4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1.Nc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1.O=C(Cl)/C=C/CBr
InChIInChI=1S/C36H39ClN6O2.C30H30ClN5O.C4H4BrClO/c1-43(2)15-5-8-31(44)39-27-12-9-26(10-13-27)33(45)41-35-17-23-16-24(18-35)20-36(19-23,22-35)42-34-38-21-30(37)32(40-34)29-14-11-25-6-3-4-7-28(25)29;31-25-16-33-28(34-26(25)24-10-7-20-3-1-2-4-23(20)24)36-30-14-18-11-19(15-30)13-29(12-18,17-30)35-27(37)21-5-8-22(32)9-6-21;5-3-1-2-4(6)7/h3-10,12-14,21,23-24H,11,15-20,22H2,1-2H3,(H,39,44)(H,41,45)(H,38,40,42);1-6,8-10,16,18-19H,7,11-15,17,32H2,(H,35,37)(H,33,34,36);1-2H,3H2/b8-5+;;2-1+
InChIKeyNTCJLLDUWATZDM-RDNMLRCKSA-N
XLogP13.44
TPSA209.25 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001318.69
LogP ≤ 513.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

Analyze 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide with MolForge

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Related Compounds

4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide
CID 122534353
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 157287767
N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide
CID 157483151
N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 118034087
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-fluorobenzamide
CID 160618484
(E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118034562
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 122534388
N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 122514683
tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 159537845
CID 160958280
CID 160958280
5-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide;(E)-4-bromobut-2-enoyl chloride;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-isocyanopyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
CID 160970047
(E)-N-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025398

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 159877554) is 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1.Nc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1.O=C(Cl)/C=C/CBr.
What is the InChIKey of 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is NTCJLLDUWATZDM-RDNMLRCKSA-N. The full InChI is InChI=1S/C36H39ClN6O2.C30H30ClN5O.C4H4BrClO/c1-43(2)15-5-8-31(44)39-27-12-9-26(10-13-27)33(45)41-35-17-23-16-24(18-35)20-36(19-23,22-35)42-34-38-21-30(37)32(40-34)29-14-11-25-6-3-4-7-28(25)29;31-25-16-33-28(34-26(25)24-10-7-20-3-1-2-4-23(20)24)36-30-14-18-11-19(15-30)13-29(12-18,17-30)35-27(37)21-5-8-22(32)9-6-21;5-3-1-2-4(6)7/h3-10,12-14,21,23-24H,11,15-20,22H2,1-2H3,(H,39,44)(H,41,45)(H,38,40,42);1-6,8-10,16,18-19H,7,11-15,17,32H2,(H,35,37)(H,33,34,36);1-2H,3H2/b8-5+;;2-1+.
What are the key properties of 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 1318.69 g/mol, XLogP of 13.44, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 159877554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).