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

C27H25ClF4N8O — CID 172626373

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

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride (PubChem CID 172626373) has the molecular formula C27H25ClF4N8O and a molecular weight of 589.00 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
• PubChem CID: 172626373
• Molecular Formula: C27H25ClF4N8O
• Molecular Weight: 589.00 g/mol
• Exact Mass: 588.18
• IUPAC Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
• SMILES: COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(C#Cc3cnn(C(F)(F)F)c3)cn2)n1.Cl
• InChI: InChI=1S/C27H24F4N8O.ClH/c1-40-22-6-2-5-20(28)25(22)26-33-10-9-23(37-26)36-24-12-21(38-11-3-4-19(32)16-38)18(14-34-24)8-7-17-13-35-39(15-17)27(29,30)31;/h2,5-6,9-10,12-15,19H,3-4,11,16,32H2,1H3,(H,33,34,36,37);1H/t19-;/m0./s1
• InChIKey: RXUUSDLPMBDRFO-FYZYNONXSA-N
• XLogP: 4.85
• TPSA: 107.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.00
LogP ≤ 5	4.85
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-(trifluoromethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?

The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride (CID 172626373) is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride.

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

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

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

The InChIKey is RXUUSDLPMBDRFO-FYZYNONXSA-N. The full InChI is InChI=1S/C27H24F4N8O.ClH/c1-40-22-6-2-5-20(28)25(22)26-33-10-9-23(37-26)36-24-12-21(38-11-3-4-19(32)16-38)18(14-34-24)8-7-17-13-35-39(15-17)27(29,30)31;/h2,5-6,9-10,12-15,19H,3-4,11,16,32H2,1H3,(H,33,34,36,37);1H/t19-;/m0./s1.

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

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride has a molecular weight of 589.00 g/mol, XLogP of 4.85, 5 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-(trifluoromethyl)pyrazol-4-yl]ethynyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 172626373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).