4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde

C43H52N8O3S — CID 167479892

About 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde

4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde (PubChem CID 167479892) has the molecular formula C43H52N8O3S and a molecular weight of 761.01 g/mol. Its IUPAC name is 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde
• PubChem CID: 167479892
• Molecular Formula: C43H52N8O3S
• Molecular Weight: 761.01 g/mol
• Exact Mass: 760.39
• IUPAC Name: 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde
• SMILES: CC(CCC=O)N(C)Cc1cc(SC2CCN(CCN3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CC2)ccc1C=O
• InChI: InChI=1S/C43H52N8O3S/c1-31(7-6-26-52)48(2)28-34-27-39(15-12-33(34)29-53)55-38-18-22-50(23-19-38)25-24-49-20-16-35(17-21-49)51-43-40(42(44)45-30-46-43)41(47-51)32-10-13-37(14-11-32)54-36-8-4-3-5-9-36/h3-5,8-15,26-27,29-31,35,38H,6-7,16-25,28H2,1-2H3,(H2,44,45,46)
• InChIKey: QTJYNBCTGUQUGT-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 122.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.01
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde?

The IUPAC name of 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde (CID 167479892) is 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde.

What is the SMILES notation for 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde?

The canonical SMILES for 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde is CC(CCC=O)N(C)Cc1cc(SC2CCN(CCN3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CC2)ccc1C=O.

What is the InChIKey of 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde?

The InChIKey is QTJYNBCTGUQUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N8O3S/c1-31(7-6-26-52)48(2)28-34-27-39(15-12-33(34)29-53)55-38-18-22-50(23-19-38)25-24-49-20-16-35(17-21-49)51-43-40(42(44)45-30-46-43)41(47-51)32-10-13-37(14-11-32)54-36-8-4-3-5-9-36/h3-5,8-15,26-27,29-31,35,38H,6-7,16-25,28H2,1-2H3,(H2,44,45,46).

What are the key properties of 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde?

4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde has a molecular weight of 761.01 g/mol, XLogP of 7.37, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]sulfanyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]benzaldehyde is sourced from PubChem (CID 167479892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).