3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide

C19H17F3N6O — CID 122316462

About 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide

3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 122316462) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide
• PubChem CID: 122316462
• Molecular Formula: C19H17F3N6O
• Molecular Weight: 402.38 g/mol
• Exact Mass: 402.14
• IUPAC Name: 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide
• SMILES: Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)CC(F)(F)F)cc3)ncn2)c1
• InChI: InChI=1S/C19H17F3N6O/c1-12-6-7-23-15(8-12)28-17-9-16(24-11-25-17)26-13-2-4-14(5-3-13)27-18(29)10-19(20,21)22/h2-9,11H,10H2,1H3,(H,27,29)(H2,23,24,25,26,28)
• InChIKey: POXWKIUMIDHRJF-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.38
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide?

The IUPAC name of 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide (CID 122316462) is 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide?

The canonical SMILES for 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)CC(F)(F)F)cc3)ncn2)c1.

What is the InChIKey of 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide?

The InChIKey is POXWKIUMIDHRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-12-6-7-23-15(8-12)28-17-9-16(24-11-25-17)26-13-2-4-14(5-3-13)27-18(29)10-19(20,21)22/h2-9,11H,10H2,1H3,(H,27,29)(H2,23,24,25,26,28).

What are the key properties of 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide?

3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 402.38 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 122316462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).