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

C65H77Cl2FN10O7 — CID 157234886

IUPACtert-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
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.C[C@]1(N)CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.[2H]CF
InChIInChI=1S/C32H36ClN5O3.C20H23ClN4.C12H15NO4.CH3F/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;1-20(22)10-4-6-14(11-20)24-19-23-12-17(21)18(25-19)16-9-8-13-5-2-3-7-15(13)16;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2/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);2-3,5,7,9,12,14H,4,6,8,10-11,22H2,1H3,(H,23,24,25);4-7H,1-3H3,(H,13,16)(H,14,15);1H3/t23-,32+;14-,20+;;/m11../s1/i;;;1D
InChIKeyAUNCQTGQGREUGG-GYWOZUFKSA-N
MW1201.30 g/mol
LogP14.52
Rot. Bonds11

About 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

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 (PubChem CID 157234886) has the molecular formula C65H77Cl2FN10O7 and a molecular weight of 1201.30 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;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.

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;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
PubChem CID157234886
Molecular FormulaC65H77Cl2FN10O7
Molecular Weight1201.30 g/mol
Exact Mass1199.54
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.C[C@]1(N)CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.[2H]CF
InChIInChI=1S/C32H36ClN5O3.C20H23ClN4.C12H15NO4.CH3F/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;1-20(22)10-4-6-14(11-20)24-19-23-12-17(21)18(25-19)16-9-8-13-5-2-3-7-15(13)16;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2/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);2-3,5,7,9,12,14H,4,6,8,10-11,22H2,1H3,(H,23,24,25);4-7H,1-3H3,(H,13,16)(H,14,15);1H3/t23-,32+;14-,20+;;/m11../s1/i;;;1D
InChIKeyAUNCQTGQGREUGG-GYWOZUFKSA-N
XLogP14.52
TPSA244.70 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.30
LogP ≤ 514.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 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 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-[[(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
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-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 122534388
tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate
CID 118034059
CID 161423986
CID 161423986
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 159343521
CID 160958280
CID 160958280
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-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 161499627
(1R)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 135252056
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 118034097

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;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?
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;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) is 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.
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;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?
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;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 is CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.C[C@]1(N)CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1.[2H]CF.
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;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?
The InChIKey is AUNCQTGQGREUGG-GYWOZUFKSA-N. The full InChI is InChI=1S/C32H36ClN5O3.C20H23ClN4.C12H15NO4.CH3F/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;1-20(22)10-4-6-14(11-20)24-19-23-12-17(21)18(25-19)16-9-8-13-5-2-3-7-15(13)16;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2/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);2-3,5,7,9,12,14H,4,6,8,10-11,22H2,1H3,(H,23,24,25);4-7H,1-3H3,(H,13,16)(H,14,15);1H3/t23-,32+;14-,20+;;/m11../s1/i;;;1D.
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;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?
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 has a molecular weight of 1201.30 g/mol, XLogP of 14.52, 11 rotatable bonds, 7 hydrogen bond donors, and 13 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;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 is sourced from PubChem (CID 157234886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).