N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene

C31H48F3N7OS — CID 143514821

About N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene

N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene (PubChem CID 143514821) has the molecular formula C31H48F3N7OS and a molecular weight of 623.83 g/mol. Its IUPAC name is N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene.

Molecular Properties

• Compound Name: N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene
• PubChem CID: 143514821
• Molecular Formula: C31H48F3N7OS
• Molecular Weight: 623.83 g/mol
• Exact Mass: 623.36
• IUPAC Name: N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene
• SMILES: C/C=C(\C)c1csc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)n1.C=CC.CC.CC.CCC
• InChI: InChI=1S/C21H22F3N7OS.C3H8.C3H6.2C2H6/c1-3-12(2)16-11-33-20(28-16)30-18-9-15(27-19(29-18)31-4-6-32-7-5-31)13-10-26-17(25)8-14(13)21(22,23)24;2*1-3-2;2*1-2/h3,8-11H,4-7H2,1-2H3,(H2,25,26)(H,27,28,29,30);3H2,1-2H3;3H,1H2,2H3;2*1-2H3/b12-3+
• InChIKey: ZFVXBNPPALUDGK-JMSZLRHESA-N
• XLogP: 9.26
• TPSA: 102.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.83
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene?

The IUPAC name of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene (CID 143514821) is N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene.

What is the SMILES notation for N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene?

The canonical SMILES for N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene is C/C=C(\C)c1csc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)n1.C=CC.CC.CC.CCC.

What is the InChIKey of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene?

The InChIKey is ZFVXBNPPALUDGK-JMSZLRHESA-N. The full InChI is InChI=1S/C21H22F3N7OS.C3H8.C3H6.2C2H6/c1-3-12(2)16-11-33-20(28-16)30-18-9-15(27-19(29-18)31-4-6-32-7-5-31)13-10-26-17(25)8-14(13)21(22,23)24;2*1-3-2;2*1-2/h3,8-11H,4-7H2,1-2H3,(H2,25,26)(H,27,28,29,30);3H2,1-2H3;3H,1H2,2H3;2*1-2H3/b12-3+;;;;.

What are the key properties of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene?

N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene has a molecular weight of 623.83 g/mol, XLogP of 9.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[(E)-but-2-en-2-yl]-1,3-thiazol-2-amine;ethane;propane;prop-1-ene is sourced from PubChem (CID 143514821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).