tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane

C64H75Cl2N11O6 — CID 160892215

IUPACtert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1
InChIInChI=1S/C32H36ClN5O3.C31H35ClN6O3.CH4/c1-31(2,3)41-30(40)36-22-14-11-21(12-15-22)28(39)38-32(4)17-7-9-23(18-32)35-29-34-19-26(33)27(37-29)25-16-13-20-8-5-6-10-24(20)25;1-30(2,3)41-29(40)36-20-13-11-19(12-14-20)27(39)38-31(4)15-7-8-21(16-31)35-28-34-18-24(32)26(37-28)23-17-33-25-10-6-5-9-22(23)25;/h5-6,8,10-12,14-16,19,23H,7,9,13,17-18H2,1-4H3,(H,36,40)(H,38,39)(H,34,35,37);5-6,9-14,17-18,21,33H,7-8,15-16H2,1-4H3,(H,36,40)(H,38,39)(H,34,35,37);1H4/t23-,32+;21-,31+;/m11./s1
InChIKeySOKQCENYVBKVGK-MSMQROLJSA-N
MW1165.28 g/mol
LogP14.81
Rot. Bonds12

About tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane (PubChem CID 160892215) has the molecular formula C64H75Cl2N11O6 and a molecular weight of 1165.28 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane
PubChem CID160892215
Molecular FormulaC64H75Cl2N11O6
Molecular Weight1165.28 g/mol
Exact Mass1163.53
IUPAC Nametert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1
InChIInChI=1S/C32H36ClN5O3.C31H35ClN6O3.CH4/c1-31(2,3)41-30(40)36-22-14-11-21(12-15-22)28(39)38-32(4)17-7-9-23(18-32)35-29-34-19-26(33)27(37-29)25-16-13-20-8-5-6-10-24(20)25;1-30(2,3)41-29(40)36-20-13-11-19(12-14-20)27(39)38-31(4)15-7-8-21(16-31)35-28-34-18-24(32)26(37-28)23-17-33-25-10-6-5-9-22(23)25;/h5-6,8,10-12,14-16,19,23H,7,9,13,17-18H2,1-4H3,(H,36,40)(H,38,39)(H,34,35,37);5-6,9-14,17-18,21,33H,7-8,15-16H2,1-4H3,(H,36,40)(H,38,39)(H,34,35,37);1H4/t23-,32+;21-,31+;/m11./s1
InChIKeySOKQCENYVBKVGK-MSMQROLJSA-N
XLogP14.81
TPSA226.27 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001165.28
LogP ≤ 514.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane with MolForge

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Related Compounds

tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate
CID 158406852
tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate
CID 118034059
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;trans-(1S,3R)-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
CID 157234886
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 122534388
1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride
CID 161056118
tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 159537845
tert-butyl N-[2-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;methane
CID 161136488
N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide
CID 157483151
(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 159512776
CID 161423986
CID 161423986
CID 160958280
CID 160958280
5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide
CID 118426146

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane?
The IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane (CID 160892215) is tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane?
The canonical SMILES for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane is C.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1.
What is the InChIKey of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane?
The InChIKey is SOKQCENYVBKVGK-MSMQROLJSA-N. The full InChI is InChI=1S/C32H36ClN5O3.C31H35ClN6O3.CH4/c1-31(2,3)41-30(40)36-22-14-11-21(12-15-22)28(39)38-32(4)17-7-9-23(18-32)35-29-34-19-26(33)27(37-29)25-16-13-20-8-5-6-10-24(20)25;1-30(2,3)41-29(40)36-20-13-11-19(12-14-20)27(39)38-31(4)15-7-8-21(16-31)35-28-34-18-24(32)26(37-28)23-17-33-25-10-6-5-9-22(23)25;/h5-6,8,10-12,14-16,19,23H,7,9,13,17-18H2,1-4H3,(H,36,40)(H,38,39)(H,34,35,37);5-6,9-14,17-18,21,33H,7-8,15-16H2,1-4H3,(H,36,40)(H,38,39)(H,34,35,37);1H4/t23-,32+;21-,31+;/m11./s1.
What are the key properties of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane?
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane has a molecular weight of 1165.28 g/mol, XLogP of 14.81, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;methane is sourced from PubChem (CID 160892215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).