N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate

C102H112Cl3N19O14 — CID 157051202

IUPACN-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
SMILESC=CC(=O)Nc1ccc(CC(=O)[C@@H]2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Nc1ccc(CC(=O)[C@@H]2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Nc1ccc(N)cc1.CC(C)C(=O)OC(=O)C1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/2C33H35ClN6O4.C27H32ClN5O5.C9H10N2O/c2*1-5-29(42)37-22-12-10-20(11-13-22)14-28(41)21-15-23(19-40(18-21)32(43)44-33(2,3)4)38-31-36-17-26(34)30(39-31)25-16-35-27-9-7-6-8-24(25)27;1-15(2)23(34)37-24(35)16-10-17(14-33(13-16)26(36)38-27(3,4)5)31-25-30-12-20(28)22(32-25)19-11-29-21-9-7-6-8-18(19)21;1-2-9(12)11-8-5-3-7(10)4-6-8/h2*5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,37,42)(H,36,38,39);6-9,11-12,15-17,29H,10,13-14H2,1-5H3,(H,30,31,32);2-6H,1,10H2,(H,11,12)/t2*21-,23?;;/m11../s1
InChIKeyAAFNJGSAAIJXNM-IIGZSMOXSA-N
MW1934.50 g/mol
LogP18.94
Rot. Bonds23

About N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate

N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate (PubChem CID 157051202) has the molecular formula C102H112Cl3N19O14 and a molecular weight of 1934.50 g/mol. Its IUPAC name is N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound NameN-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
PubChem CID157051202
Molecular FormulaC102H112Cl3N19O14
Molecular Weight1934.50 g/mol
Exact Mass1931.77
IUPAC NameN-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
SMILESC=CC(=O)Nc1ccc(CC(=O)[C@@H]2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Nc1ccc(CC(=O)[C@@H]2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Nc1ccc(N)cc1.CC(C)C(=O)OC(=O)C1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/2C33H35ClN6O4.C27H32ClN5O5.C9H10N2O/c2*1-5-29(42)37-22-12-10-20(11-13-22)14-28(41)21-15-23(19-40(18-21)32(43)44-33(2,3)4)38-31-36-17-26(34)30(39-31)25-16-35-27-9-7-6-8-24(25)27;1-15(2)23(34)37-24(35)16-10-17(14-33(13-16)26(36)38-27(3,4)5)31-25-30-12-20(28)22(32-25)19-11-29-21-9-7-6-8-18(19)21;1-2-9(12)11-8-5-3-7(10)4-6-8/h2*5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,37,42)(H,36,38,39);6-9,11-12,15-17,29H,10,13-14H2,1-5H3,(H,30,31,32);2-6H,1,10H2,(H,11,12)/t2*21-,23?;;/m11../s1
InChIKeyAAFNJGSAAIJXNM-IIGZSMOXSA-N
XLogP18.94
TPSA440.25 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001934.50
LogP ≤ 518.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate with MolForge

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Related Compounds

tert-butyl N-[(E)-4-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]anilino]-4-oxobut-2-enyl]carbamate;(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-7,7,7-trifluoro-6-oxohept-2-enamide
CID 160473795
1-(tert-butoxycarbonyl)-5-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-3-carboxylic isobutyric anhydride
CID 118025356
tert-butyl 3-((4-acrylamidophenyl)carbamoyl)-5-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carboxylate
CID 118025402
(3R,5S)-tert-butyl 3-((4-acrylamidobenzyl)carbamoyl)-5-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carboxylate
CID 118025599
tert-butyl 3-((4-acrylamidobenzyl)carbamoyl)-5-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carboxylate
CID 118025600
tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 118034494
tert-butyl (3S,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 118034504
tert-butyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 118034611
tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 118034612
N-[(3S)-3-[[5-chloro-4-[[3-[5-chloro-2-[[1-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]piperidin-4-yl]amino]pyrimidin-4-yl]-1H-indol-2-yl]methyl]-6-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 139524145
tert-butyl (3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 139524196
tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 139524297

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The IUPAC name of N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate (CID 157051202) is N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The canonical SMILES for N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate is C=CC(=O)Nc1ccc(CC(=O)[C@@H]2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Nc1ccc(CC(=O)[C@@H]2CC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OC(C)(C)C)C2)cc1.C=CC(=O)Nc1ccc(N)cc1.CC(C)C(=O)OC(=O)C1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The InChIKey is AAFNJGSAAIJXNM-IIGZSMOXSA-N. The full InChI is InChI=1S/2C33H35ClN6O4.C27H32ClN5O5.C9H10N2O/c2*1-5-29(42)37-22-12-10-20(11-13-22)14-28(41)21-15-23(19-40(18-21)32(43)44-33(2,3)4)38-31-36-17-26(34)30(39-31)25-16-35-27-9-7-6-8-24(25)27;1-15(2)23(34)37-24(35)16-10-17(14-33(13-16)26(36)38-27(3,4)5)31-25-30-12-20(28)22(32-25)19-11-29-21-9-7-6-8-18(19)21;1-2-9(12)11-8-5-3-7(10)4-6-8/h2*5-13,16-17,21,23,35H,1,14-15,18-19H2,2-4H3,(H,37,42)(H,36,38,39);6-9,11-12,15-17,29H,10,13-14H2,1-5H3,(H,30,31,32);2-6H,1,10H2,(H,11,12)/t2*21-,23?;;/m11../s1.
What are the key properties of N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate has a molecular weight of 1934.50 g/mol, XLogP of 18.94, 23 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)prop-2-enamide;bis(tert-butyl (5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[2-[4-(prop-2-enoylamino)phenyl]acetyl]piperidine-1-carboxylate);1-O-tert-butyl 3-O-(2-methylpropanoyl) 5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 157051202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).