2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine

C54H46ClF9N18O3 — CID 158750537

IUPAC2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine
SMILESCNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ncccn2)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ncccn2)ncc1C(F)(F)F.Nc1ncccn1
InChIInChI=1S/2C18H15F3N6O.C14H11ClF3N3O.C4H5N3/c2*1-22-16(28)11-5-2-3-6-13(11)26-14-9-15(25-10-12(14)18(19,20)21)27-17-23-7-4-8-24-17;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;5-4-6-2-1-3-7-4/h2*2-10H,1H3,(H,22,28)(H2,23,24,25,26,27);2-7H,1H3,(H,19,22)(H,20,21);1-3H,(H2,5,6,7)
InChIKeyINKOKXYBQKGKSP-UHFFFAOYSA-N
MW1201.52 g/mol
LogP11.39
Rot. Bonds13

About 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine (PubChem CID 158750537) has the molecular formula C54H46ClF9N18O3 and a molecular weight of 1201.52 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine
PubChem CID158750537
Molecular FormulaC54H46ClF9N18O3
Molecular Weight1201.52 g/mol
Exact Mass1200.35
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine
SMILESCNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ncccn2)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ncccn2)ncc1C(F)(F)F.Nc1ncccn1
InChIInChI=1S/2C18H15F3N6O.C14H11ClF3N3O.C4H5N3/c2*1-22-16(28)11-5-2-3-6-13(11)26-14-9-15(25-10-12(14)18(19,20)21)27-17-23-7-4-8-24-17;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;5-4-6-2-1-3-7-4/h2*2-10H,1H3,(H,22,28)(H2,23,24,25,26,27);2-7H,1H3,(H,19,22)(H,20,21);1-3H,(H2,5,6,7)
InChIKeyINKOKXYBQKGKSP-UHFFFAOYSA-N
XLogP11.39
TPSA289.48 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.52
LogP ≤ 511.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine with MolForge

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Related Compounds

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CID 166630490
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CID 66763278
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CID 76286676
2-[(1S)-1-[[6-amino-5-[2-[6-amino-4-(trifluoromethyl)pyridin-3-yl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76286826
2-[(1S)-1-[[6-amino-5-[2-(2-aminopyrimidin-5-yl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 76287128
2-[(1S)-1-[[6-amino-5-(2-pyrimidin-5-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 76287420
2-[(1S)-1-[[6-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 76287422
2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)pyridin-2-yl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 90232875
2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one
CID 90232951

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine (CID 158750537) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine is CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ncccn2)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ncccn2)ncc1C(F)(F)F.Nc1ncccn1.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine?
The InChIKey is INKOKXYBQKGKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15F3N6O.C14H11ClF3N3O.C4H5N3/c2*1-22-16(28)11-5-2-3-6-13(11)26-14-9-15(25-10-12(14)18(19,20)21)27-17-23-7-4-8-24-17;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;5-4-6-2-1-3-7-4/h2*2-10H,1H3,(H,22,28)(H2,23,24,25,26,27);2-7H,1H3,(H,19,22)(H,20,21);1-3H,(H2,5,6,7).
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine?
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine has a molecular weight of 1201.52 g/mol, XLogP of 11.39, 13 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyrimidin-2-amine is sourced from PubChem (CID 158750537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).