tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide

C47H41Cl2F3N12O5 — CID 158029668

IUPACtert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.O=C(CNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C25H25ClN6O3.C22H16ClF3N6O2/c1-25(2,3)35-24(34)29-14-21(33)30-15-7-6-8-16(11-15)31-23-28-13-19(26)22(32-23)18-12-27-20-10-5-4-9-17(18)20;23-16-10-29-21(32-19(16)15-9-27-17-7-2-1-6-14(15)17)31-13-5-3-4-12(8-13)30-18(33)11-28-20(34)22(24,25)26/h4-13,27H,14H2,1-3H3,(H,29,34)(H,30,33)(H,28,31,32);1-10,27H,11H2,(H,28,34)(H,30,33)(H,29,31,32)
InChIKeyFHAJNBJDAROJKD-UHFFFAOYSA-N
MW981.82 g/mol
LogP10.12
Rot. Bonds12

About tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide

tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 158029668) has the molecular formula C47H41Cl2F3N12O5 and a molecular weight of 981.82 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID158029668
Molecular FormulaC47H41Cl2F3N12O5
Molecular Weight981.82 g/mol
Exact Mass980.27
IUPAC Nametert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.O=C(CNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C25H25ClN6O3.C22H16ClF3N6O2/c1-25(2,3)35-24(34)29-14-21(33)30-15-7-6-8-16(11-15)31-23-28-13-19(26)22(32-23)18-12-27-20-10-5-4-9-17(18)20;23-16-10-29-21(32-19(16)15-9-27-17-7-2-1-6-14(15)17)31-13-5-3-4-12(8-13)30-18(33)11-28-20(34)22(24,25)26/h4-13,27H,14H2,1-3H3,(H,29,34)(H,30,33)(H,28,31,32);1-10,27H,11H2,(H,28,34)(H,30,33)(H,29,31,32)
InChIKeyFHAJNBJDAROJKD-UHFFFAOYSA-N
XLogP10.12
TPSA232.83 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500981.82
LogP ≤ 510.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

2-[[1-(2-chlorophenyl)indol-6-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide
CID 137646229
2-((R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-N-methylacetamide
CID 44440224
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(methylamino)ethanone
CID 44440228
N-(2-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-oxoethyl)acetamide
CID 11560956
2-((S)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-N-methylacetamide
CID 44440222
2-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-N-methylacetamide
CID 44440225
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(dimethylamino)ethanone
CID 44440229
2-[[1-(2-chlorophenyl)indol-6-yl]carbamoylamino]-N-[3-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide
CID 137633763
2-[[1-(2-chlorophenyl)indol-6-yl]carbamoylamino]-N-[4-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]butyl]acetamide
CID 137642264
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-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 158029668) is tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.O=C(CNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is FHAJNBJDAROJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3.C22H16ClF3N6O2/c1-25(2,3)35-24(34)29-14-21(33)30-15-7-6-8-16(11-15)31-23-28-13-19(26)22(32-23)18-12-27-20-10-5-4-9-17(18)20;23-16-10-29-21(32-19(16)15-9-27-17-7-2-1-6-14(15)17)31-13-5-3-4-12(8-13)30-18(33)11-28-20(34)22(24,25)26/h4-13,27H,14H2,1-3H3,(H,29,34)(H,30,33)(H,28,31,32);1-10,27H,11H2,(H,28,34)(H,30,33)(H,29,31,32).
What are the key properties of tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 981.82 g/mol, XLogP of 10.12, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 158029668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).