(5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid

C64H76Br2N12O9 — CID 158903013

About (5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid

(5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid (PubChem CID 158903013) has the molecular formula C64H76Br2N12O9 and a molecular weight of 1317.19 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: (5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid
• PubChem CID: 158903013
• Molecular Formula: C64H76Br2N12O9
• Molecular Weight: 1317.19 g/mol
• Exact Mass: 1314.42
• IUPAC Name: (5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(Br)ccc2OC)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)O)c1.COc1ccc(Br)cc1CN
• InChI: InChI=1S/C32H37BrN6O4.C24H29N5O4.C8H10BrNO/c1-4-27-25(29(37-24-11-13-43-14-12-24)26-19-36-39(5-2)30(26)38-27)18-35-32(41)21-8-6-7-20(15-21)31(40)34-17-22-16-23(33)9-10-28(22)42-3;1-3-20-18(13-25-23(30)15-6-5-7-16(12-15)24(31)32)21(27-17-8-10-33-11-9-17)19-14-26-29(4-2)22(19)28-20;1-11-8-3-2-7(9)4-6(8)5-10/h6-10,15-16,19,24H,4-5,11-14,17-18H2,1-3H3,(H,34,40)(H,35,41)(H,37,38);5-7,12,14,17H,3-4,8-11,13H2,1-2H3,(H,25,30)(H,27,28)(H,31,32);2-4H,5,10H2,1H3
• InChIKey: JFRLANHDZYRPMO-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 273.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1317.19
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of (5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid (CID 158903013) is (5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid.

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

The canonical SMILES for (5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(Br)ccc2OC)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)O)c1.COc1ccc(Br)cc1CN.

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

The InChIKey is JFRLANHDZYRPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN6O4.C24H29N5O4.C8H10BrNO/c1-4-27-25(29(37-24-11-13-43-14-12-24)26-19-36-39(5-2)30(26)38-27)18-35-32(41)21-8-6-7-20(15-21)31(40)34-17-22-16-23(33)9-10-28(22)42-3;1-3-20-18(13-25-23(30)15-6-5-7-16(12-15)24(31)32)21(27-17-8-10-33-11-9-17)19-14-26-29(4-2)22(19)28-20;1-11-8-3-2-7(9)4-6(8)5-10/h6-10,15-16,19,24H,4-5,11-14,17-18H2,1-3H3,(H,34,40)(H,35,41)(H,37,38);5-7,12,14,17H,3-4,8-11,13H2,1-2H3,(H,25,30)(H,27,28)(H,31,32);2-4H,5,10H2,1H3.

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

(5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid has a molecular weight of 1317.19 g/mol, XLogP of 10.38, 21 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-2-methoxyphenyl)methanamine;1-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 158903013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).