3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one

C45H54N10O2 — CID 167480571

About 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one

3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one (PubChem CID 167480571) has the molecular formula C45H54N10O2 and a molecular weight of 767.00 g/mol. Its IUPAC name is 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one
• PubChem CID: 167480571
• Molecular Formula: C45H54N10O2
• Molecular Weight: 767.00 g/mol
• Exact Mass: 766.44
• IUPAC Name: 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one
• SMILES: C=C1CCC(Nc2ccc(N3CCC(CN4CCC(N5CCC(n6nc(-c7ccc(Oc8ccccc8)cc7)c7c(N)ncnc76)CC5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C45H54N10O2/c1-31-7-16-40(45(56)49-31)50-34-10-12-35(13-11-34)53-25-17-32(18-26-53)29-52-23-19-36(20-24-52)54-27-21-37(22-28-54)55-44-41(43(46)47-30-48-44)42(51-55)33-8-14-39(15-9-33)57-38-5-3-2-4-6-38/h2-6,8-15,30,32,36-37,40,50H,1,7,16-29H2,(H,49,56)(H2,46,47,48)
• InChIKey: VJJCFNCSXPNANL-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 129.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.00
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one?

The IUPAC name of 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one (CID 167480571) is 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one.

What is the SMILES notation for 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one?

The canonical SMILES for 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one is C=C1CCC(Nc2ccc(N3CCC(CN4CCC(N5CCC(n6nc(-c7ccc(Oc8ccccc8)cc7)c7c(N)ncnc76)CC5)CC4)CC3)cc2)C(=O)N1.

What is the InChIKey of 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one?

The InChIKey is VJJCFNCSXPNANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N10O2/c1-31-7-16-40(45(56)49-31)50-34-10-12-35(13-11-34)53-25-17-32(18-26-53)29-52-23-19-36(20-24-52)54-27-21-37(22-28-54)55-44-41(43(46)47-30-48-44)42(51-55)33-8-14-39(15-9-33)57-38-5-3-2-4-6-38/h2-6,8-15,30,32,36-37,40,50H,1,7,16-29H2,(H,49,56)(H2,46,47,48).

What are the key properties of 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one?

3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one has a molecular weight of 767.00 g/mol, XLogP of 7.09, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]anilino]-6-methylidenepiperidin-2-one is sourced from PubChem (CID 167480571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).