benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide

C55H62N10O10 — CID 86637631

About benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide

benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide (PubChem CID 86637631) has the molecular formula C55H62N10O10 and a molecular weight of 1023.16 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
• PubChem CID: 86637631
• Molecular Formula: C55H62N10O10
• Molecular Weight: 1023.16 g/mol
• Exact Mass: 1022.47
• IUPAC Name: benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(-c2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
• InChI: InChI=1S/C46H56N10O4.C9H6O6/c1-5-39-35(41(51-33-17-21-59-22-18-33)37-27-49-55(7-3)43(37)53-39)25-47-45(57)31-13-9-29(10-14-31)30-11-15-32(16-12-30)46(58)48-26-36-40(6-2)54-44-38(28-50-56(44)8-4)42(36)52-34-19-23-60-24-20-34;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h9-16,27-28,33-34H,5-8,17-26H2,1-4H3,(H,47,57)(H,48,58)(H,51,53)(H,52,54);1-3H,(H,10,11)(H,12,13)(H,14,15)
• InChIKey: AZUVYLINVRNZAQ-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 274.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.16
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide (CID 86637631) is benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide.

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

The canonical SMILES for benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(-c2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.

What is the InChIKey of benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide?

The InChIKey is AZUVYLINVRNZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N10O4.C9H6O6/c1-5-39-35(41(51-33-17-21-59-22-18-33)37-27-49-55(7-3)43(37)53-39)25-47-45(57)31-13-9-29(10-14-31)30-11-15-32(16-12-30)46(58)48-26-36-40(6-2)54-44-38(28-50-56(44)8-4)42(36)52-34-19-23-60-24-20-34;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h9-16,27-28,33-34H,5-8,17-26H2,1-4H3,(H,47,57)(H,48,58)(H,51,53)(H,52,54);1-3H,(H,10,11)(H,12,13)(H,14,15).

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

benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 1023.16 g/mol, XLogP of 7.83, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2,4-tricarboxylic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 86637631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).