3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H25ClF3N5O5 — CID 175488908

About 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175488908) has the molecular formula C21H25ClF3N5O5 and a molecular weight of 519.91 g/mol. Its IUPAC name is 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 175488908
• Molecular Formula: C21H25ClF3N5O5
• Molecular Weight: 519.91 g/mol
• Exact Mass: 519.15
• IUPAC Name: 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CNc1nc(Nc2cc(OC)c(CC(NC(=O)OC(C)(C)C)C(=O)O)cc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C21H25ClF3N5O5/c1-20(2,3)35-19(33)29-14(17(31)32)7-10-6-12(22)13(8-15(10)34-5)28-18-27-9-11(21(23,24)25)16(26-4)30-18/h6,8-9,14H,7H2,1-5H3,(H,29,33)(H,31,32)(H2,26,27,28,30)
• InChIKey: QQPKCUZXGAZJJG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 134.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.91
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175488908) is 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CNc1nc(Nc2cc(OC)c(CC(NC(=O)OC(C)(C)C)C(=O)O)cc2Cl)ncc1C(F)(F)F.

What is the InChIKey of 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is QQPKCUZXGAZJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O5/c1-20(2,3)35-19(33)29-14(17(31)32)7-10-6-12(22)13(8-15(10)34-5)28-18-27-9-11(21(23,24)25)16(26-4)30-18/h6,8-9,14H,7H2,1-5H3,(H,29,33)(H,31,32)(H2,26,27,28,30).

What are the key properties of 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 519.91 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175488908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).