N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide

C29H31F4N7O4 — CID 25115731

About N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide

N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide (PubChem CID 25115731) has the molecular formula C29H31F4N7O4 and a molecular weight of 617.60 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide
• PubChem CID: 25115731
• Molecular Formula: C29H31F4N7O4
• Molecular Weight: 617.60 g/mol
• Exact Mass: 617.24
• IUPAC Name: N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(CNc1nc(C)nc2c1cnn2-c1cccc(C(=O)NCC(N)=O)c1)C(F)(F)F
• InChI: InChI=1S/C29H31F4N7O4/c1-16-38-24(20-12-37-40(25(20)39-16)19-7-5-6-17(10-19)26(42)35-13-23(34)41)36-15-28(43,29(31,32)33)14-27(2,3)21-11-18(30)8-9-22(21)44-4/h5-12,43H,13-15H2,1-4H3,(H2,34,41)(H,35,42)(H,36,38,39)
• InChIKey: NOYXMNOPDGCRJH-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 157.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide (CID 25115731) is N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1nc(C)nc2c1cnn2-c1cccc(C(=O)NCC(N)=O)c1)C(F)(F)F.

What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide?

The InChIKey is NOYXMNOPDGCRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N7O4/c1-16-38-24(20-12-37-40(25(20)39-16)19-7-5-6-17(10-19)26(42)35-13-23(34)41)36-15-28(43,29(31,32)33)14-27(2,3)21-11-18(30)8-9-22(21)44-4/h5-12,43H,13-15H2,1-4H3,(H2,34,41)(H,35,42)(H,36,38,39).

What are the key properties of N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide?

N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide has a molecular weight of 617.60 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylpyrazolo[3,4-d]pyrimidin-1-yl]benzamide is sourced from PubChem (CID 25115731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).