1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide

C74H85BrCl2N14O6 — CID 159067430

About 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide

1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide (PubChem CID 159067430) has the molecular formula C74H85BrCl2N14O6 and a molecular weight of 1417.40 g/mol. Its IUPAC name is 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
• PubChem CID: 159067430
• Molecular Formula: C74H85BrCl2N14O6
• Molecular Weight: 1417.40 g/mol
• Exact Mass: 1414.53
• IUPAC Name: 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(Br)c2)c1
• InChI: InChI=1S/C43H51ClN8O3.C31H34BrClN6O3/c1-4-39-36(40(49-34-14-18-55-19-15-34)37-25-48-52(5-2)41(37)50-39)24-47-43(54)33-11-7-10-32(22-33)42(53)46-23-29-12-13-38(44)35(21-29)31-9-6-8-30(20-31)27-51-17-16-45-28(3)26-51;1-3-27-23(28(37-22-10-12-42-13-11-22)24-18-36-39(4-2)29(24)38-27)17-35-31(41)21-7-5-6-20(15-21)30(40)34-16-19-8-9-26(33)25(32)14-19/h6-13,20-22,25,28,34,45H,4-5,14-19,23-24,26-27H2,1-3H3,(H,46,53)(H,47,54)(H,49,50);5-9,14-15,18,22H,3-4,10-13,16-17H2,1-2H3,(H,34,40)(H,35,41)(H,37,38)/t28-;/m0./s1
• InChIKey: JZFTTXHJKCRCQV-JCOPYZAKSA-N
• XLogP: 12.46
• TPSA: 235.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.40
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide (CID 159067430) is 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(Cl)c(Br)c2)c1.

What is the InChIKey of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?

The InChIKey is JZFTTXHJKCRCQV-JCOPYZAKSA-N. The full InChI is InChI=1S/C43H51ClN8O3.C31H34BrClN6O3/c1-4-39-36(40(49-34-14-18-55-19-15-34)37-25-48-52(5-2)41(37)50-39)24-47-43(54)33-11-7-10-32(22-33)42(53)46-23-29-12-13-38(44)35(21-29)31-9-6-8-30(20-31)27-51-17-16-45-28(3)26-51;1-3-27-23(28(37-22-10-12-42-13-11-22)24-18-36-39(4-2)29(24)38-27)17-35-31(41)21-7-5-6-20(15-21)30(40)34-16-19-8-9-26(33)25(32)14-19/h6-13,20-22,25,28,34,45H,4-5,14-19,23-24,26-27H2,1-3H3,(H,46,53)(H,47,54)(H,49,50);5-9,14-15,18,22H,3-4,10-13,16-17H2,1-2H3,(H,34,40)(H,35,41)(H,37,38)/t28-;/m0./s1.

What are the key properties of 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?

1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 1417.40 g/mol, XLogP of 12.46, 23 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 159067430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).