tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate

C57H69ClN12O8 — CID 160605682

IUPACtert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C(=O)Nc1cccc(C#Cc2cnc(Cl)nc2N2CCOCC2)c1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)Nc1cccc(C#Cc2cnc(NCCc3ccncc3)nc2N2CCOCC2)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H39N7O4.C25H30ClN5O4/c1-23(38(5)31(41)43-32(2,3)4)29(40)36-27-8-6-7-25(21-27)9-10-26-22-35-30(34-16-13-24-11-14-33-15-12-24)37-28(26)39-17-19-42-20-18-39;1-17(30(5)24(33)35-25(2,3)4)22(32)28-20-8-6-7-18(15-20)9-10-19-16-27-23(26)29-21(19)31-11-13-34-14-12-31/h6-8,11-12,14-15,21-23H,13,16-20H2,1-5H3,(H,36,40)(H,34,35,37);6-8,15-17H,11-14H2,1-5H3,(H,28,32)/t23-;17-/m00/s1
InChIKeyREVMVZYMNWYLEV-NBJNAHQXSA-N
MW1085.71 g/mol
LogP7.52
Rot. Bonds12

About tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 160605682) has the molecular formula C57H69ClN12O8 and a molecular weight of 1085.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID160605682
Molecular FormulaC57H69ClN12O8
Molecular Weight1085.71 g/mol
Exact Mass1084.50
IUPAC Nametert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C(=O)Nc1cccc(C#Cc2cnc(Cl)nc2N2CCOCC2)c1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)Nc1cccc(C#Cc2cnc(NCCc3ccncc3)nc2N2CCOCC2)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H39N7O4.C25H30ClN5O4/c1-23(38(5)31(41)43-32(2,3)4)29(40)36-27-8-6-7-25(21-27)9-10-26-22-35-30(34-16-13-24-11-14-33-15-12-24)37-28(26)39-17-19-42-20-18-39;1-17(30(5)24(33)35-25(2,3)4)22(32)28-20-8-6-7-18(15-20)9-10-19-16-27-23(26)29-21(19)31-11-13-34-14-12-31/h6-8,11-12,14-15,21-23H,13,16-20H2,1-5H3,(H,36,40)(H,34,35,37);6-8,15-17H,11-14H2,1-5H3,(H,28,32)/t23-;17-/m00/s1
InChIKeyREVMVZYMNWYLEV-NBJNAHQXSA-N
XLogP7.52
TPSA218.70 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.71
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide
CID 123292392
tert-butyl N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-morpholin-4-ylpyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90053504
tert-butyl N-[(2S)-1-(3-hydroxyanilino)-1-oxopropan-2-yl]-N-methylcarbamate
CID 90051746
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate
CID 90052585
tert-butyl N-[4-[3-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutan-2-yl]carbamate
CID 131728570
5-fluoro-4-morpholin-4-yl-N-(3-pyridin-4-ylpropyl)pyrimidin-2-amine
CID 50951243
N-(3-morpholin-4-ylphenyl)-2-phenyl-3-pyridin-4-ylpropanamide
CID 110612953
tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline
CID 160750321
(2R)-N-(3-chlorophenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 26381467
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N-pyridin-3-ylethane-1,2-diamine
CID 50962093
tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90051751
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(5-methyl-2-morpholin-4-ylphenyl)propanoic acid
CID 172607193

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate (CID 160605682) is tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate is C[C@@H](C(=O)Nc1cccc(C#Cc2cnc(Cl)nc2N2CCOCC2)c1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)Nc1cccc(C#Cc2cnc(NCCc3ccncc3)nc2N2CCOCC2)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is REVMVZYMNWYLEV-NBJNAHQXSA-N. The full InChI is InChI=1S/C32H39N7O4.C25H30ClN5O4/c1-23(38(5)31(41)43-32(2,3)4)29(40)36-27-8-6-7-25(21-27)9-10-26-22-35-30(34-16-13-24-11-14-33-15-12-24)37-28(26)39-17-19-42-20-18-39;1-17(30(5)24(33)35-25(2,3)4)22(32)28-20-8-6-7-18(15-20)9-10-19-16-27-23(26)29-21(19)31-11-13-34-14-12-31/h6-8,11-12,14-15,21-23H,13,16-20H2,1-5H3,(H,36,40)(H,34,35,37);6-8,15-17H,11-14H2,1-5H3,(H,28,32)/t23-;17-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 1085.71 g/mol, XLogP of 7.52, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 160605682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).