2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

C45H36ClF6N15O6 — CID 158670356

IUPAC2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCC(Cl)C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.[C-]#[N+]Cn1c(=O)c2c(ccn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(n(C)c1=O)C=CC2
InChIInChI=1S/C22H17F3N8O3.C13H10ClF3N4O.C10H9N3O2/c1-12(32-8-7-15-17(32)19(35)33(11-26-2)21(36)31(15)3)18(34)30-16-6-4-5-14(29-16)13-9-27-20(28-10-13)22(23,24)25;1-7(14)11(22)21-10-4-2-3-9(20-10)8-5-18-12(19-6-8)13(15,16)17;1-11-6-13-9(14)7-4-3-5-8(7)12(2)10(13)15/h4-10,12H,11H2,1,3H3,(H,29,30,34);2-7H,1H3,(H,20,21,22);3,5H,4,6H2,2H3
InChIKeyIDWJTOJBWSKGMV-UHFFFAOYSA-N
MW1032.32 g/mol
LogP5.57
Rot. Bonds9

About 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 158670356) has the molecular formula C45H36ClF6N15O6 and a molecular weight of 1032.32 g/mol. Its IUPAC name is 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID158670356
Molecular FormulaC45H36ClF6N15O6
Molecular Weight1032.32 g/mol
Exact Mass1031.26
IUPAC Name2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCC(Cl)C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.[C-]#[N+]Cn1c(=O)c2c(ccn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(n(C)c1=O)C=CC2
InChIInChI=1S/C22H17F3N8O3.C13H10ClF3N4O.C10H9N3O2/c1-12(32-8-7-15-17(32)19(35)33(11-26-2)21(36)31(15)3)18(34)30-16-6-4-5-14(29-16)13-9-27-20(28-10-13)22(23,24)25;1-7(14)11(22)21-10-4-2-3-9(20-10)8-5-18-12(19-6-8)13(15,16)17;1-11-6-13-9(14)7-4-3-5-8(7)12(2)10(13)15/h4-10,12H,11H2,1,3H3,(H,29,30,34);2-7H,1H3,(H,20,21,22);3,5H,4,6H2,2H3
InChIKeyIDWJTOJBWSKGMV-UHFFFAOYSA-N
XLogP5.57
TPSA237.19 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.32
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide with MolForge

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Related Compounds

Lerociclib
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Trilaciclib dihydrochloride
CID 124081865
4-[[5-(3,3,4-Trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279754
4-[[5-(4-Piperidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279820
4-[[5-[4-[4-(Trifluoromethyl)piperidin-1-yl]piperidin-1-yl]pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279823
4-[[5-(3-Propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304066
4-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304218
4-[[5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304377
7-cyclopentyl-2-[[5-(3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53377723
7-Cyclopentyl-2-[5-(1-oxo-octahydro-pyrido[1,2-a]pyrazin-2-yl)-pyridin-2-ylamino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide
CID 67355176
7-Cyclohexyl-2-[5-(1-oxo-hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-pyridin-2-ylamino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide
CID 67355554
7-Cyclohexyl-2-[5-(1-oxo-octahydro-pyrido[1,2-a]pyrazin-2-yl)-pyridin-2-ylamino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide
CID 67380281

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 158670356) is 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is CC(Cl)C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.[C-]#[N+]Cn1c(=O)c2c(ccn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(n(C)c1=O)C=CC2.
What is the InChIKey of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is IDWJTOJBWSKGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O3.C13H10ClF3N4O.C10H9N3O2/c1-12(32-8-7-15-17(32)19(35)33(11-26-2)21(36)31(15)3)18(34)30-16-6-4-5-14(29-16)13-9-27-20(28-10-13)22(23,24)25;1-7(14)11(22)21-10-4-2-3-9(20-10)8-5-18-12(19-6-8)13(15,16)17;1-11-6-13-9(14)7-4-3-5-8(7)12(2)10(13)15/h4-10,12H,11H2,1,3H3,(H,29,30,34);2-7H,1H3,(H,20,21,22);3,5H,4,6H2,2H3.
What are the key properties of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 1032.32 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-cyclopenta[d]pyrimidine-2,4-dione;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 158670356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).