1-N-[[4-chloro-3-[3-[(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

C43H51ClN8O3 — CID 74942249

About 1-N-[[4-chloro-3-[3-[(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-[[4-chloro-3-[3-[(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 74942249) has the molecular formula C43H51ClN8O3 and a molecular weight of 763.39 g/mol. Its IUPAC name is 1-N-[[4-chloro-3-[3-[(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-[[4-chloro-3-[3-[(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: 74942249
• Molecular Formula: C43H51ClN8O3
• Molecular Weight: 763.39 g/mol
• Exact Mass: 762.38
• IUPAC Name: 1-N-[[4-chloro-3-[3-[(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(CN4CCNC(C)C4)c3)c2)c1
• InChI: InChI=1S/C43H51ClN8O3/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/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)
• InChIKey: UGEHSSXEDYACSX-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 125.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.39
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-N-[[4-chloro-3-[3-[(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-[[4-chloro-3-[3-[(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 74942249) is 1-N-[[4-chloro-3-[3-[(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-[[4-chloro-3-[3-[(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-[[4-chloro-3-[3-[(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(CN4CCNC(C)C4)c3)c2)c1.

What is the InChIKey of 1-N-[[4-chloro-3-[3-[(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 UGEHSSXEDYACSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN8O3/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/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).

What are the key properties of 1-N-[[4-chloro-3-[3-[(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-[[4-chloro-3-[3-[(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 763.39 g/mol, XLogP of 6.58, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[[4-chloro-3-[3-[(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 74942249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).