2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C43H34ClF6N17O6 — CID 158202536

IUPAC2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(Cl)C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.[C-]#[N+]Cn1c(=O)c2c(n(C)c1=O)N=CC2.[C-]#[N+]Cn1c(=O)c2c(ncn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C21H16F3N9O3.C13H10ClF3N4O.C9H8N4O2/c1-11(32-10-28-16-15(32)18(35)33(9-25-2)20(36)31(16)3)17(34)30-14-6-4-5-13(29-14)12-7-26-19(27-8-12)21(22,23)24;1-7(14)11(22)21-10-4-2-3-9(20-10)8-5-18-12(19-6-8)13(15,16)17;1-10-5-13-8(14)6-3-4-11-7(6)12(2)9(13)15/h4-8,10-11H,9H2,1,3H3,(H,29,30,34);2-7H,1H3,(H,20,21,22);4H,3,5H2,2H3
InChIKeyGBCOPSGOYMDKJG-UHFFFAOYSA-N
MW1034.30 g/mol
LogP4.65
Rot. Bonds9

About 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158202536) has the molecular formula C43H34ClF6N17O6 and a molecular weight of 1034.30 g/mol. Its IUPAC name is 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID158202536
Molecular FormulaC43H34ClF6N17O6
Molecular Weight1034.30 g/mol
Exact Mass1033.25
IUPAC Name2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(Cl)C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.[C-]#[N+]Cn1c(=O)c2c(n(C)c1=O)N=CC2.[C-]#[N+]Cn1c(=O)c2c(ncn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C21H16F3N9O3.C13H10ClF3N4O.C9H8N4O2/c1-11(32-10-28-16-15(32)18(35)33(9-25-2)20(36)31(16)3)17(34)30-14-6-4-5-13(29-14)12-7-26-19(27-8-12)21(22,23)24;1-7(14)11(22)21-10-4-2-3-9(20-10)8-5-18-12(19-6-8)13(15,16)17;1-10-5-13-8(14)6-3-4-11-7(6)12(2)9(13)15/h4-8,10-11H,9H2,1,3H3,(H,29,30,34);2-7H,1H3,(H,20,21,22);4H,3,5H2,2H3
InChIKeyGBCOPSGOYMDKJG-UHFFFAOYSA-N
XLogP4.65
TPSA262.44 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.30
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

Imidazo[1,2-a]pyridin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098988
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 139269468
2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 145452908
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961432
3-Ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]purine-2,6-dione
CID 134205583
(S)-2-(3-Methyl-1-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-2-yl)propanamide
CID 118961431
[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone
CID 70953421
4-[3-[(2S)-1-(2-chloropyrimidine-4-carbonyl)piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 71513829
4-[3-[1-(2-chloropyrimidine-4-carbonyl)piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 78093616
(S)-2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-(2-((S)-2-(trifluoromethyl)pyrrolidin-1-yl)pyrimidin-5-yl)pyridin-2-yl)propanamide
CID 86727122
N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 86763828
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 90283892

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158202536) is 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CC(Cl)C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.[C-]#[N+]Cn1c(=O)c2c(n(C)c1=O)N=CC2.[C-]#[N+]Cn1c(=O)c2c(ncn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.
What is the InChIKey of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GBCOPSGOYMDKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N9O3.C13H10ClF3N4O.C9H8N4O2/c1-11(32-10-28-16-15(32)18(35)33(9-25-2)20(36)31(16)3)17(34)30-14-6-4-5-13(29-14)12-7-26-19(27-8-12)21(22,23)24;1-7(14)11(22)21-10-4-2-3-9(20-10)8-5-18-12(19-6-8)13(15,16)17;1-10-5-13-8(14)6-3-4-11-7(6)12(2)9(13)15/h4-8,10-11H,9H2,1,3H3,(H,29,30,34);2-7H,1H3,(H,20,21,22);4H,3,5H2,2H3.
What are the key properties of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 1034.30 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158202536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).