N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

C28H26F4N8O — CID 172626444

About N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (PubChem CID 172626444) has the molecular formula C28H26F4N8O and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
• PubChem CID: 172626444
• Molecular Formula: C28H26F4N8O
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.22
• IUPAC Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
• SMILES: COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(C#Cc3cnn(CC(F)(F)F)c3)cn2)n1
• InChI: InChI=1S/C28H26F4N8O/c1-41-23-6-2-5-21(29)26(23)27-34-10-9-24(38-27)37-25-12-22(39-11-3-4-20(33)16-39)19(14-35-25)8-7-18-13-36-40(15-18)17-28(30,31)32/h2,5-6,9-10,12-15,20H,3-4,11,16-17,33H2,1H3,(H,34,35,37,38)/t20-/m0/s1
• InChIKey: JARIRRQOOOBWFN-FQEVSTJZSA-N
• XLogP: 4.52
• TPSA: 107.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (CID 172626444) is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.

What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(C#Cc3cnn(CC(F)(F)F)c3)cn2)n1.

What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

The InChIKey is JARIRRQOOOBWFN-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26F4N8O/c1-41-23-6-2-5-21(29)26(23)27-34-10-9-24(38-27)37-25-12-22(39-11-3-4-20(33)16-39)19(14-35-25)8-7-18-13-36-40(15-18)17-28(30,31)32/h2,5-6,9-10,12-15,20H,3-4,11,16-17,33H2,1H3,(H,34,35,37,38)/t20-/m0/s1.

What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 566.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 172626444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).