1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

C46H41ClF6N14O8 — CID 157300840

IUPAC1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)CCl.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N7O4.C20H16F3N7O3.C3H5ClO/c1-12(34)9-33-21(36)19-20(31(3)22(33)37)28-11-32(19)10-18(35)30-17-6-4-5-16(29-17)14-7-15(23(24,25)26)13(2)27-8-14;1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-3(5)2-4/h4-8,11H,9-10H2,1-3H3,(H,29,30,35);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2H2,1H3
InChIKeyBBWNUOLNOSTKJQ-UHFFFAOYSA-N
MW1067.36 g/mol
LogP4.57
Rot. Bonds11

About 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 157300840) has the molecular formula C46H41ClF6N14O8 and a molecular weight of 1067.36 g/mol. Its IUPAC name is 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID157300840
Molecular FormulaC46H41ClF6N14O8
Molecular Weight1067.36 g/mol
Exact Mass1066.28
IUPAC Name1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)CCl.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N7O4.C20H16F3N7O3.C3H5ClO/c1-12(34)9-33-21(36)19-20(31(3)22(33)37)28-11-32(19)10-18(35)30-17-6-4-5-16(29-17)14-7-15(23(24,25)26)13(2)27-8-14;1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-3(5)2-4/h4-8,11H,9-10H2,1-3H3,(H,29,30,35);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2H2,1H3
InChIKeyBBWNUOLNOSTKJQ-UHFFFAOYSA-N
XLogP4.57
TPSA278.40 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.36
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-N-pyridin-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 90656300
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-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
N-[3-[3-chloro-2-[3-(3-fluorophenyl)pyrrolidine-1-carbonyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyridin-2-yl]-2,2-dimethylpropanamide
CID 57774659
[(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
(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
N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 86764047
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
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridin-2-yl]propanamide
CID 90286308

Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 157300840) is 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is CC(=O)CCl.CC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.
What is the InChIKey of 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is BBWNUOLNOSTKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O4.C20H16F3N7O3.C3H5ClO/c1-12(34)9-33-21(36)19-20(31(3)22(33)37)28-11-32(19)10-18(35)30-17-6-4-5-16(29-17)14-7-15(23(24,25)26)13(2)27-8-14;1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-3(5)2-4/h4-8,11H,9-10H2,1-3H3,(H,29,30,35);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2H2,1H3.
What are the key properties of 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 1067.36 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 157300840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).