7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C48H42F3N13O6 — CID 91009855

About 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 91009855) has the molecular formula C48H42F3N13O6 and a molecular weight of 953.94 g/mol. Its IUPAC name is 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 91009855
• Molecular Formula: C48H42F3N13O6
• Molecular Weight: 953.94 g/mol
• Exact Mass: 953.33
• IUPAC Name: 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cn1cc(NCc2ccccc2)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21.Cn1nc2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc2c1NC1CCc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C26H23N7O5.C22H19F3N6O/c1-33-24(31-17-6-4-14-9-15(26(36)37)3-5-16(14)17)22-21(32-33)23(29-12-28-22)25(35)27-10-13-2-7-19-18(8-13)30-20(34)11-38-19;1-31-12-16(27-10-14-5-3-2-4-6-14)18-20(31)19(30-13-29-18)21(32)28-11-15-7-8-26-17(9-15)22(23,24)25/h2-3,5,7-9,12,17,31H,4,6,10-11H2,1H3,(H,27,35)(H,30,34)(H,36,37);2-9,12-13,27H,10-11H2,1H3,(H,28,32)
• InChIKey: QTNPTLFKYSMYJR-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 245.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.94
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 91009855) is 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cn1cc(NCc2ccccc2)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21.Cn1nc2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc2c1NC1CCc2cc(C(=O)O)ccc21.

What is the InChIKey of 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is QTNPTLFKYSMYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O5.C22H19F3N6O/c1-33-24(31-17-6-4-14-9-15(26(36)37)3-5-16(14)17)22-21(32-33)23(29-12-28-22)25(35)27-10-13-2-7-19-18(8-13)30-20(34)11-38-19;1-31-12-16(27-10-14-5-3-2-4-6-14)18-20(31)19(30-13-29-18)21(32)28-11-15-7-8-26-17(9-15)22(23,24)25/h2-3,5,7-9,12,17,31H,4,6,10-11H2,1H3,(H,27,35)(H,30,34)(H,36,37);2-9,12-13,27H,10-11H2,1H3,(H,28,32).

What are the key properties of 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 953.94 g/mol, XLogP of 6.35, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 91009855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).