1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide

C43H51ClN8O3 — CID 67006052

About 1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide

1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 67006052) has the molecular formula C43H51ClN8O3 and a molecular weight of 763.39 g/mol. Its IUPAC name is 1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
• PubChem CID: 67006052
• Molecular Formula: C43H51ClN8O3
• Molecular Weight: 763.39 g/mol
• Exact Mass: 762.38
• IUPAC Name: 1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(Cl)c(-c3cccc(CN4CC[C@H](N)C4)c3)c2)c1
• InChI: InChI=1S/C43H51ClN8O3/c1-4-39-36(40(49-34-12-15-55-16-13-34)37-24-48-52(5-2)41(37)50-39)23-47-43(54)32-18-27(3)17-31(21-32)42(53)46-22-28-9-10-38(44)35(20-28)30-8-6-7-29(19-30)25-51-14-11-33(45)26-51/h6-10,17-21,24,33-34H,4-5,11-16,22-23,25-26,45H2,1-3H3,(H,46,53)(H,47,54)(H,49,50)/t33-/m0/s1
• InChIKey: SPFZQYVVWSUUPJ-XIFFEERXSA-N
• XLogP: 6.63
• TPSA: 139.43 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	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide (CID 67006052) is 1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(Cl)c(-c3cccc(CN4CC[C@H](N)C4)c3)c2)c1.

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

The InChIKey is SPFZQYVVWSUUPJ-XIFFEERXSA-N. The full InChI is InChI=1S/C43H51ClN8O3/c1-4-39-36(40(49-34-12-15-55-16-13-34)37-24-48-52(5-2)41(37)50-39)23-47-43(54)32-18-27(3)17-31(21-32)42(53)46-22-28-9-10-38(44)35(20-28)30-8-6-7-29(19-30)25-51-14-11-33(45)26-51/h6-10,17-21,24,33-34H,4-5,11-16,22-23,25-26,45H2,1-3H3,(H,46,53)(H,47,54)(H,49,50)/t33-/m0/s1.

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

1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 763.39 g/mol, XLogP of 6.63, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 67006052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).