1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C25H21F3N6O3 — CID 90860018

About 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 90860018) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 90860018
• Molecular Formula: C25H21F3N6O3
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.16
• IUPAC Name: 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cn1cc(NC2CCc3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21
• InChI: InChI=1S/C25H21F3N6O3/c1-34-11-18(33-17-5-3-14-9-15(24(36)37)2-4-16(14)17)20-22(34)21(32-12-31-20)23(35)30-10-13-6-7-29-19(8-13)25(26,27)28/h2,4,6-9,11-12,17,33H,3,5,10H2,1H3,(H,30,35)(H,36,37)
• InChIKey: BJOHBWYLNHPHAI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 90860018) is 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cn1cc(NC2CCc3cc(C(=O)O)ccc32)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21.

What is the InChIKey of 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is BJOHBWYLNHPHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-34-11-18(33-17-5-3-14-9-15(24(36)37)2-4-16(14)17)20-22(34)21(32-12-31-20)23(35)30-10-13-6-7-29-19(8-13)25(26,27)28/h2,4,6-9,11-12,17,33H,3,5,10H2,1H3,(H,30,35)(H,36,37).

What are the key properties of 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 510.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-methyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]pyrrolo[3,2-d]pyrimidin-7-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 90860018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).