2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C23H19F3N6O — CID 155253641

IUPAC2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4C)cnc3C)cnc2n1
InChIInChI=1S/C23H19F3N6O/c1-12-17(5-4-6-19(12)23(24,25)26)21(33)31-16-8-18(13(2)28-11-16)14-7-15-10-30-22(27-3)32-20(15)29-9-14/h4-11H,1-3H3,(H,31,33)(H,27,29,30,32)
InChIKeyPSUKBILKNPMLBW-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.02
Rot. Bonds4

About 2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 155253641) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID155253641
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4C)cnc3C)cnc2n1
InChIInChI=1S/C23H19F3N6O/c1-12-17(5-4-6-19(12)23(24,25)26)21(33)31-16-8-18(13(2)28-11-16)14-7-15-10-30-22(27-3)32-20(15)29-9-14/h4-11H,1-3H3,(H,31,33)(H,27,29,30,32)
InChIKeyPSUKBILKNPMLBW-UHFFFAOYSA-N
XLogP5.02
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 155253641) is 2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is CNc1ncc2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4C)cnc3C)cnc2n1.
What is the InChIKey of 2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PSUKBILKNPMLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c1-12-17(5-4-6-19(12)23(24,25)26)21(33)31-16-8-18(13(2)28-11-16)14-7-15-10-30-22(27-3)32-20(15)29-9-14/h4-11H,1-3H3,(H,31,33)(H,27,29,30,32).
What are the key properties of 2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 452.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155253641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).