(2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide

C87H92ClN23O5 — CID 87958713

IUPAC(2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide
SMILESCN(Cc1ccccc1)c1nccc(N(CC#N)[C@@H](Cc2ccccc2)C(N)=O)n1.COc1ccccc1C(C#N)N(C(=O)[C@@](CC1CCCCC1)(c1ccnc(N2CCOCC2)n1)N(CC#N)c1ccnc(N2CCN(c3ccc(Cl)cc3)CC2)n1)[C@@](Cc1ccccc1)(C(N)=O)N(CC#N)c1ccnc(NCc2ccccc2)n1
InChIInChI=1S/C64H68ClN17O4.C23H24N6O/c1-85-54-20-12-11-19-52(54)53(45-68)82(64(58(69)83,44-48-15-7-3-8-16-48)81(34-29-67)56-26-31-70-60(75-56)73-46-49-17-9-4-10-18-49)59(84)63(43-47-13-5-2-6-14-47,55-25-30-71-61(74-55)79-39-41-86-42-40-79)80(33-28-66)57-27-32-72-62(76-57)78-37-35-77(36-38-78)51-23-21-50(65)22-24-51;1-28(17-19-10-6-3-7-11-19)23-26-14-12-21(27-23)29(15-13-24)20(22(25)30)16-18-8-4-2-5-9-18/h3-4,7-12,15-27,30-32,47,53H,2,5-6,13-14,33-44,46H2,1H3,(H2,69,83)(H,70,73,75);2-12,14,20H,15-17H2,1H3,(H2,25,30)/t53?,63-,64+;20-/m10/s1
InChIKeyWWFBCSCULPURLN-IKTSQSQESA-N
MW1575.30 g/mol
LogP10.78
Rot. Bonds32

About (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide

(2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide (PubChem CID 87958713) has the molecular formula C87H92ClN23O5 and a molecular weight of 1575.30 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide
PubChem CID87958713
Molecular FormulaC87H92ClN23O5
Molecular Weight1575.30 g/mol
Exact Mass1573.73
IUPAC Name(2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide
SMILESCN(Cc1ccccc1)c1nccc(N(CC#N)[C@@H](Cc2ccccc2)C(N)=O)n1.COc1ccccc1C(C#N)N(C(=O)[C@@](CC1CCCCC1)(c1ccnc(N2CCOCC2)n1)N(CC#N)c1ccnc(N2CCN(c3ccc(Cl)cc3)CC2)n1)[C@@](Cc1ccccc1)(C(N)=O)N(CC#N)c1ccnc(NCc2ccccc2)n1
InChIInChI=1S/C64H68ClN17O4.C23H24N6O/c1-85-54-20-12-11-19-52(54)53(45-68)82(64(58(69)83,44-48-15-7-3-8-16-48)81(34-29-67)56-26-31-70-60(75-56)73-46-49-17-9-4-10-18-49)59(84)63(43-47-13-5-2-6-14-47,55-25-30-71-61(74-55)79-39-41-86-42-40-79)80(33-28-66)57-27-32-72-62(76-57)78-37-35-77(36-38-78)51-23-21-50(65)22-24-51;1-28(17-19-10-6-3-7-11-19)23-26-14-12-21(27-23)29(15-13-24)20(22(25)30)16-18-8-4-2-5-9-18/h3-4,7-12,15-27,30-32,47,53H,2,5-6,13-14,33-44,46H2,1H3,(H2,69,83)(H,70,73,75);2-12,14,20H,15-17H2,1H3,(H2,25,30)/t53?,63-,64+;20-/m10/s1
InChIKeyWWFBCSCULPURLN-IKTSQSQESA-N
XLogP10.78
TPSA357.94 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001575.30
LogP ≤ 510.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide (CID 87958713) is (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide is CN(Cc1ccccc1)c1nccc(N(CC#N)[C@@H](Cc2ccccc2)C(N)=O)n1.COc1ccccc1C(C#N)N(C(=O)[C@@](CC1CCCCC1)(c1ccnc(N2CCOCC2)n1)N(CC#N)c1ccnc(N2CCN(c3ccc(Cl)cc3)CC2)n1)[C@@](Cc1ccccc1)(C(N)=O)N(CC#N)c1ccnc(NCc2ccccc2)n1.
What is the InChIKey of (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide?
The InChIKey is WWFBCSCULPURLN-IKTSQSQESA-N. The full InChI is InChI=1S/C64H68ClN17O4.C23H24N6O/c1-85-54-20-12-11-19-52(54)53(45-68)82(64(58(69)83,44-48-15-7-3-8-16-48)81(34-29-67)56-26-31-70-60(75-56)73-46-49-17-9-4-10-18-49)59(84)63(43-47-13-5-2-6-14-47,55-25-30-71-61(74-55)79-39-41-86-42-40-79)80(33-28-66)57-27-32-72-62(76-57)78-37-35-77(36-38-78)51-23-21-50(65)22-24-51;1-28(17-19-10-6-3-7-11-19)23-26-14-12-21(27-23)29(15-13-24)20(22(25)30)16-18-8-4-2-5-9-18/h3-4,7-12,15-27,30-32,47,53H,2,5-6,13-14,33-44,46H2,1H3,(H2,69,83)(H,70,73,75);2-12,14,20H,15-17H2,1H3,(H2,25,30)/t53?,63-,64+;20-/m10/s1.
What are the key properties of (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide?
(2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide has a molecular weight of 1575.30 g/mol, XLogP of 10.78, 32 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-2-[[2-(benzylamino)pyrimidin-4-yl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-(cyanomethyl)amino]-N-[cyano-(2-methoxyphenyl)methyl]-3-cyclohexyl-2-(2-morpholin-4-ylpyrimidin-4-yl)propanamide;(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 87958713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).