N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine

C22H28F3N9OS — CID 88878419

About N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine

N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine (PubChem CID 88878419) has the molecular formula C22H28F3N9OS and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine
• PubChem CID: 88878419
• Molecular Formula: C22H28F3N9OS
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine
• SMILES: CCN(CC)CCc1csc(Nc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)n1
• InChI: InChI=1S/C22H28F3N9OS/c1-3-33(4-2)6-5-14-13-36-21(28-14)31-17-11-16(29-20(30-17)34-7-9-35-10-8-34)15-12-27-19(26)32-18(15)22(23,24)25/h11-13H,3-10H2,1-2H3,(H2,26,27,32)(H,28,29,30,31)
• InChIKey: OTZXXNDRCHILOK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 118.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine?

The IUPAC name of N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine (CID 88878419) is N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine.

What is the SMILES notation for N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine?

The canonical SMILES for N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine is CCN(CC)CCc1csc(Nc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)n1.

What is the InChIKey of N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine?

The InChIKey is OTZXXNDRCHILOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N9OS/c1-3-33(4-2)6-5-14-13-36-21(28-14)31-17-11-16(29-20(30-17)34-7-9-35-10-8-34)15-12-27-19(26)32-18(15)22(23,24)25/h11-13H,3-10H2,1-2H3,(H2,26,27,32)(H,28,29,30,31).

What are the key properties of N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine?

N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine has a molecular weight of 523.59 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 88878419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).