benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C69H73Cl2N15O6 — CID 162139049

IUPACbenzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@H]2C[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OCc3ccccc3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C38H39ClN8O4.C31H34ClN7O2/c1-46(2)18-8-13-34(48)42-27-16-14-26(15-17-27)36(49)43-28-19-29(23-47(22-28)38(50)51-24-25-9-4-3-5-10-25)44-37-41-21-32(39)35(45-37)31-20-40-33-12-7-6-11-30(31)33;1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-17,20-21,28-29,40H,18-19,22-24H2,1-2H3,(H,42,48)(H,43,49)(H,41,44,45);3-4,6,9-15,18-19,22-23,33H,5,7-8,16-17H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b13-8+;11-6+/t28-,29-;22-,23-/m10/s1
InChIKeyZJRLSAKSHKZZNC-REXJHNEQSA-N
MW1279.35 g/mol
LogP11.44
Rot. Bonds20

About benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 162139049) has the molecular formula C69H73Cl2N15O6 and a molecular weight of 1279.35 g/mol. Its IUPAC name is benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

Compound Namebenzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
PubChem CID162139049
Molecular FormulaC69H73Cl2N15O6
Molecular Weight1279.35 g/mol
Exact Mass1277.52
IUPAC Namebenzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@H]2C[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OCc3ccccc3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C38H39ClN8O4.C31H34ClN7O2/c1-46(2)18-8-13-34(48)42-27-16-14-26(15-17-27)36(49)43-28-19-29(23-47(22-28)38(50)51-24-25-9-4-3-5-10-25)44-37-41-21-32(39)35(45-37)31-20-40-33-12-7-6-11-30(31)33;1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-17,20-21,28-29,40H,18-19,22-24H2,1-2H3,(H,42,48)(H,43,49)(H,41,44,45);3-4,6,9-15,18-19,22-23,33H,5,7-8,16-17H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b13-8+;11-6+/t28-,29-;22-,23-/m10/s1
InChIKeyZJRLSAKSHKZZNC-REXJHNEQSA-N
XLogP11.44
TPSA259.62 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001279.35
LogP ≤ 511.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide with MolForge

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Related Compounds

N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-[methoxy(methyl)amino]but-2-enoyl]amino]benzamide
CID 122536757
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
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 122534345
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
(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
N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
CID 91938062
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)-1-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255405
(E)-N-[4-[3-[[5-chloro-4-[5-[[[(E)-4-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyanilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
CID 156564349
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid
CID 158630954
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;N-[4-[2-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-oxoethyl]phenyl]prop-2-enamide
CID 159681966
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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 162139049) is benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@H]2C[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CN(C(=O)OCc3ccccc3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is ZJRLSAKSHKZZNC-REXJHNEQSA-N. The full InChI is InChI=1S/C38H39ClN8O4.C31H34ClN7O2/c1-46(2)18-8-13-34(48)42-27-16-14-26(15-17-27)36(49)43-28-19-29(23-47(22-28)38(50)51-24-25-9-4-3-5-10-25)44-37-41-21-32(39)35(45-37)31-20-40-33-12-7-6-11-30(31)33;1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-17,20-21,28-29,40H,18-19,22-24H2,1-2H3,(H,42,48)(H,43,49)(H,41,44,45);3-4,6,9-15,18-19,22-23,33H,5,7-8,16-17H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b13-8+;11-6+/t28-,29-;22-,23-/m10/s1.
What are the key properties of benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 1279.35 g/mol, XLogP of 11.44, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 162139049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).