5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide

C46H54N10O5 — CID 167480260

About 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide

5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide (PubChem CID 167480260) has the molecular formula C46H54N10O5 and a molecular weight of 827.00 g/mol. Its IUPAC name is 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
• PubChem CID: 167480260
• Molecular Formula: C46H54N10O5
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.43
• IUPAC Name: 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
• SMILES: CC(CCC(=O)NC=O)N(C)C(=O)c1cc(N2CCC(CN3CC(CN4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)CC4)C3)C2)ccc1C=O
• InChI: InChI=1S/C46H54N10O5/c1-31(8-15-41(59)50-30-58)52(2)46(60)40-22-37(12-9-35(40)28-57)55-21-16-32(27-55)23-54-25-33(26-54)24-53-19-17-36(18-20-53)56-45-42(44(47)48-29-49-45)43(51-56)34-10-13-39(14-11-34)61-38-6-4-3-5-7-38/h3-7,9-14,22,28-33,36H,8,15-21,23-27H2,1-2H3,(H2,47,48,49)(H,50,58,59)
• InChIKey: LHHWMYFPTPGSEM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 172.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?

The IUPAC name of 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide (CID 167480260) is 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide.

What is the SMILES notation for 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?

The canonical SMILES for 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide is CC(CCC(=O)NC=O)N(C)C(=O)c1cc(N2CCC(CN3CC(CN4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)CC4)C3)C2)ccc1C=O.

What is the InChIKey of 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?

The InChIKey is LHHWMYFPTPGSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N10O5/c1-31(8-15-41(59)50-30-58)52(2)46(60)40-22-37(12-9-35(40)28-57)55-21-16-32(27-55)23-54-25-33(26-54)24-53-19-17-36(18-20-53)56-45-42(44(47)48-29-49-45)43(51-56)34-10-13-39(14-11-34)61-38-6-4-3-5-7-38/h3-7,9-14,22,28-33,36H,8,15-21,23-27H2,1-2H3,(H2,47,48,49)(H,50,58,59).

What are the key properties of 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?

5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide has a molecular weight of 827.00 g/mol, XLogP of 5.29, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]pyrrolidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 167480260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).