1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid

C29H29F3N6O2 — CID 69316419

About 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid

1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 69316419) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 69316419
• Molecular Formula: C29H29F3N6O2
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• IUPAC Name: 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)c1ccc(Nc2nc(CN3CCCC3C(=O)O)nc3cc(-c4ncccc4C(F)(F)F)cnc23)cc1
• InChI: InChI=1S/C29H29F3N6O2/c1-28(2,3)18-8-10-19(11-9-18)35-26-25-21(36-23(37-26)16-38-13-5-7-22(38)27(39)40)14-17(15-34-25)24-20(29(30,31)32)6-4-12-33-24/h4,6,8-12,14-15,22H,5,7,13,16H2,1-3H3,(H,39,40)(H,35,36,37)
• InChIKey: OEBVRVIVJPGZQT-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 104.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid (CID 69316419) is 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(Nc2nc(CN3CCCC3C(=O)O)nc3cc(-c4ncccc4C(F)(F)F)cnc23)cc1.

What is the InChIKey of 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OEBVRVIVJPGZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-28(2,3)18-8-10-19(11-9-18)35-26-25-21(36-23(37-26)16-38-13-5-7-22(38)27(39)40)14-17(15-34-25)24-20(29(30,31)32)6-4-12-33-24/h4,6,8-12,14-15,22H,5,7,13,16H2,1-3H3,(H,39,40)(H,35,36,37).

What are the key properties of 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid?

1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 550.59 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69316419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).