2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid

C19H20F3N5O4S — CID 91570740

About 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid

2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 91570740) has the molecular formula C19H20F3N5O4S and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid
• PubChem CID: 91570740
• Molecular Formula: C19H20F3N5O4S
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.12
• IUPAC Name: 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid
• SMILES: CC(Nc1nc(NCC(F)(F)F)c2nc(C3=CC(S(C)(=O)=O)CC=C3)ccc2n1)C(=O)O
• InChI: InChI=1S/C19H20F3N5O4S/c1-10(17(28)29)24-18-26-14-7-6-13(11-4-3-5-12(8-11)32(2,30)31)25-15(14)16(27-18)23-9-19(20,21)22/h3-4,6-8,10,12H,5,9H2,1-2H3,(H,28,29)(H2,23,24,26,27)
• InChIKey: JBDVACMHEFKDEU-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 134.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid?

The IUPAC name of 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid (CID 91570740) is 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid.

What is the SMILES notation for 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid?

The canonical SMILES for 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid is CC(Nc1nc(NCC(F)(F)F)c2nc(C3=CC(S(C)(=O)=O)CC=C3)ccc2n1)C(=O)O.

What is the InChIKey of 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid?

The InChIKey is JBDVACMHEFKDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O4S/c1-10(17(28)29)24-18-26-14-7-6-13(11-4-3-5-12(8-11)32(2,30)31)25-15(14)16(27-18)23-9-19(20,21)22/h3-4,6-8,10,12H,5,9H2,1-2H3,(H,28,29)(H2,23,24,26,27).

What are the key properties of 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid?

2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 471.46 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(3-methylsulfonylcyclohexa-1,5-dien-1-yl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 91570740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).