tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine

C58H61Cl2F6N11O2 — CID 159367094

IUPACtert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
SMILESCC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)C(F)(F)F)cc1.Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1
InChIInChI=1S/C32H35ClF3N5O2.C26H26ClF3N6/c1-31(2,3)43-30(42)40-21-14-11-20(12-15-21)28(32(34,35)36)38-22-8-6-9-23(17-22)39-29-37-18-26(33)27(41-29)25-16-13-19-7-4-5-10-24(19)25;27-21-14-33-25(36-23(21)20-13-32-22-7-2-1-6-19(20)22)35-18-5-3-4-17(12-18)34-24(26(28,29)30)15-8-10-16(31)11-9-15/h4-5,7,10-12,14-16,18,22-23,28,38H,6,8-9,13,17H2,1-3H3,(H,40,42)(H,37,39,41);1-2,6-11,13-14,17-18,24,32,34H,3-5,12,31H2,(H,33,35,36)/t22-,23+,28+;17-,18+,24+/m00/s1
InChIKeyLJGOBPCZWURHGA-IJNKSEEASA-N
MW1129.09 g/mol
LogP14.56
Rot. Bonds13

About tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine

tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine (PubChem CID 159367094) has the molecular formula C58H61Cl2F6N11O2 and a molecular weight of 1129.09 g/mol. Its IUPAC name is tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
PubChem CID159367094
Molecular FormulaC58H61Cl2F6N11O2
Molecular Weight1129.09 g/mol
Exact Mass1127.43
IUPAC Nametert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
SMILESCC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)C(F)(F)F)cc1.Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1
InChIInChI=1S/C32H35ClF3N5O2.C26H26ClF3N6/c1-31(2,3)43-30(42)40-21-14-11-20(12-15-21)28(32(34,35)36)38-22-8-6-9-23(17-22)39-29-37-18-26(33)27(41-29)25-16-13-19-7-4-5-10-24(19)25;27-21-14-33-25(36-23(21)20-13-32-22-7-2-1-6-19(20)22)35-18-5-3-4-17(12-18)34-24(26(28,29)30)15-8-10-16(31)11-9-15/h4-5,7,10-12,14-16,18,22-23,28,38H,6,8-9,13,17H2,1-3H3,(H,40,42)(H,37,39,41);1-2,6-11,13-14,17-18,24,32,34H,3-5,12,31H2,(H,33,35,36)/t22-,23+,28+;17-,18+,24+/m00/s1
InChIKeyLJGOBPCZWURHGA-IJNKSEEASA-N
XLogP14.56
TPSA179.82 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.09
LogP ≤ 514.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine with MolForge

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Related Compounds

ethyl 4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 11655237
US20230295130, Example T-145
CID 169058648
US20230295130, Example T-168
CID 169058657
US20230295130, Example T-147
CID 169058689
US20230295130, Example T-148
CID 169058691
US20230295130, Example T-146
CID 169058706
US20230295130, Example T-79
CID 169428918
US20230295130, Example T-80
CID 169428919
US20230295130, Example T-82
CID 169428921
US20230295130, Example T-86
CID 169428925
US20230295130, Example T-87
CID 169428926
US20230295130, Example T-88
CID 169428927

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?
The IUPAC name of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine (CID 159367094) is tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?
The canonical SMILES for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine is CC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)C(F)(F)F)cc1.Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?
The InChIKey is LJGOBPCZWURHGA-IJNKSEEASA-N. The full InChI is InChI=1S/C32H35ClF3N5O2.C26H26ClF3N6/c1-31(2,3)43-30(42)40-21-14-11-20(12-15-21)28(32(34,35)36)38-22-8-6-9-23(17-22)39-29-37-18-26(33)27(41-29)25-16-13-19-7-4-5-10-24(19)25;27-21-14-33-25(36-23(21)20-13-32-22-7-2-1-6-19(20)22)35-18-5-3-4-17(12-18)34-24(26(28,29)30)15-8-10-16(31)11-9-15/h4-5,7,10-12,14-16,18,22-23,28,38H,6,8-9,13,17H2,1-3H3,(H,40,42)(H,37,39,41);1-2,6-11,13-14,17-18,24,32,34H,3-5,12,31H2,(H,33,35,36)/t22-,23+,28+;17-,18+,24+/m00/s1.
What are the key properties of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?
tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine has a molecular weight of 1129.09 g/mol, XLogP of 14.56, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 159367094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).