(3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid

C60H70Br2N14O7 — CID 158495890

About (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid

(3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 158495890) has the molecular formula C60H70Br2N14O7 and a molecular weight of 1259.12 g/mol. Its IUPAC name is (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid
• PubChem CID: 158495890
• Molecular Formula: C60H70Br2N14O7
• Molecular Weight: 1259.12 g/mol
• Exact Mass: 1256.39
• IUPAC Name: (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cccc(Br)c2)n1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)O)n1.NCc1cccc(Br)c1
• InChI: InChI=1S/C30H34BrN7O3.C23H28N6O4.C7H8BrN/c1-3-24-22(27(35-21-11-13-41-14-12-21)23-18-34-38(4-2)28(23)37-24)17-33-30(40)26-10-6-9-25(36-26)29(39)32-16-19-7-5-8-20(31)15-19;1-3-17-15(12-24-22(30)18-6-5-7-19(27-18)23(31)32)20(26-14-8-10-33-11-9-14)16-13-25-29(4-2)21(16)28-17;8-7-3-1-2-6(4-7)5-9/h5-10,15,18,21H,3-4,11-14,16-17H2,1-2H3,(H,32,39)(H,33,40)(H,35,37);5-7,13-14H,3-4,8-12H2,1-2H3,(H,24,30)(H,26,28)(H,31,32);1-4H,5,9H2
• InChIKey: HJHAYGHZRDIKGN-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 280.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1259.12
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid?

The IUPAC name of (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid (CID 158495890) is (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cccc(Br)c2)n1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)O)n1.NCc1cccc(Br)c1.

What is the InChIKey of (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid?

The InChIKey is HJHAYGHZRDIKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN7O3.C23H28N6O4.C7H8BrN/c1-3-24-22(27(35-21-11-13-41-14-12-21)23-18-34-38(4-2)28(23)37-24)17-33-30(40)26-10-6-9-25(36-26)29(39)32-16-19-7-5-8-20(31)15-19;1-3-17-15(12-24-22(30)18-6-5-7-19(27-18)23(31)32)20(26-14-8-10-33-11-9-14)16-13-25-29(4-2)21(16)28-17;8-7-3-1-2-6(4-7)5-9/h5-10,15,18,21H,3-4,11-14,16-17H2,1-2H3,(H,32,39)(H,33,40)(H,35,37);5-7,13-14H,3-4,8-12H2,1-2H3,(H,24,30)(H,26,28)(H,31,32);1-4H,5,9H2.

What are the key properties of (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid?

(3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 1259.12 g/mol, XLogP of 9.16, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)methanamine;2-N-[(3-bromophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158495890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).