tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C67H67Cl2F3N10O5 — CID 157167587

IUPACtert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1.O=C(NC12CC3CC(C1)CC(Nc1ncc(Cl)c(C4=CCc5ccccc54)n1)(C3)C2)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C35H38ClN5O3.C32H29ClF3N5O2/c1-33(2,3)44-32(43)38-25-11-8-24(9-12-25)30(42)40-34-15-21-14-22(16-34)18-35(17-21,20-34)41-31-37-19-28(36)29(39-31)27-13-10-23-6-4-5-7-26(23)27;33-25-16-37-29(39-26(25)24-10-7-20-3-1-2-4-23(20)24)41-31-14-18-11-19(15-31)13-30(12-18,17-31)40-27(42)21-5-8-22(9-6-21)38-28(43)32(34,35)36/h4-9,11-13,19,21-22H,10,14-18,20H2,1-3H3,(H,38,43)(H,40,42)(H,37,39,41);1-6,8-10,16,18-19H,7,11-15,17H2,(H,38,43)(H,40,42)(H,37,39,41)
InChIKeyANCALCCGVKIRON-UHFFFAOYSA-N
MW1220.24 g/mol
LogP13.95
Rot. Bonds12

About tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 157167587) has the molecular formula C67H67Cl2F3N10O5 and a molecular weight of 1220.24 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID157167587
Molecular FormulaC67H67Cl2F3N10O5
Molecular Weight1220.24 g/mol
Exact Mass1218.46
IUPAC Nametert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1.O=C(NC12CC3CC(C1)CC(Nc1ncc(Cl)c(C4=CCc5ccccc54)n1)(C3)C2)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C35H38ClN5O3.C32H29ClF3N5O2/c1-33(2,3)44-32(43)38-25-11-8-24(9-12-25)30(42)40-34-15-21-14-22(16-34)18-35(17-21,20-34)41-31-37-19-28(36)29(39-31)27-13-10-23-6-4-5-7-26(23)27;33-25-16-37-29(39-26(25)24-10-7-20-3-1-2-4-23(20)24)41-31-14-18-11-19(15-31)13-30(12-18,17-31)40-27(42)21-5-8-22(9-6-21)38-28(43)32(34,35)36/h4-9,11-13,19,21-22H,10,14-18,20H2,1-3H3,(H,38,43)(H,40,42)(H,37,39,41);1-6,8-10,16,18-19H,7,11-15,17H2,(H,38,43)(H,40,42)(H,37,39,41)
InChIKeyANCALCCGVKIRON-UHFFFAOYSA-N
XLogP13.95
TPSA201.25 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001220.24
LogP ≤ 513.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide with MolForge

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Related Compounds

tert-Butyl 4-(4-((4-(2-(2-amino-2-oxoethyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzoyl)piperazine-1-carboxylate
CID 86712649
N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 122534352
tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate
CID 122534368
N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 122534369
N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 122534373
tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate
CID 122534376
N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 122534377
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluorobenzamide
CID 122534382
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide
CID 122534384
tert-butyl N-[4-[[(1S,3R)-3-[[5-fluoro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 122534397
N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 122537866
[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[4-[4-(dimethylamino)-4-methylpiperidine-1-carbonyl]phenyl]azanium
CID 149147672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 157167587) is tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is CC(C)(C)OC(=O)Nc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1.O=C(NC12CC3CC(C1)CC(Nc1ncc(Cl)c(C4=CCc5ccccc54)n1)(C3)C2)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is ANCALCCGVKIRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN5O3.C32H29ClF3N5O2/c1-33(2,3)44-32(43)38-25-11-8-24(9-12-25)30(42)40-34-15-21-14-22(16-34)18-35(17-21,20-34)41-31-37-19-28(36)29(39-31)27-13-10-23-6-4-5-7-26(23)27;33-25-16-37-29(39-26(25)24-10-7-20-3-1-2-4-23(20)24)41-31-14-18-11-19(15-31)13-30(12-18,17-31)40-27(42)21-5-8-22(9-6-21)38-28(43)32(34,35)36/h4-9,11-13,19,21-22H,10,14-18,20H2,1-3H3,(H,38,43)(H,40,42)(H,37,39,41);1-6,8-10,16,18-19H,7,11-15,17H2,(H,38,43)(H,40,42)(H,37,39,41).
What are the key properties of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 1220.24 g/mol, XLogP of 13.95, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 157167587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).