[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone

C29H33N7O2 — CID 122432649

About [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone

[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 122432649) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
• PubChem CID: 122432649
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
• SMILES: CN1CCC(C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1
• InChI: InChI=1S/C29H33N7O2/c1-34-16-13-21(14-17-34)29(37)35-15-5-6-22(18-35)36-28-25(27(30)31-19-32-28)26(33-36)20-9-11-24(12-10-20)38-23-7-3-2-4-8-23/h2-4,7-12,19,21-22H,5-6,13-18H2,1H3,(H2,30,31,32)/t22-/m1/s1
• InChIKey: UAHGKVLVIDPPFN-JOCHJYFZSA-N
• XLogP: 4.37
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

The IUPAC name of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 122432649) is [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

What is the SMILES notation for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

The canonical SMILES for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1.

What is the InChIKey of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

The InChIKey is UAHGKVLVIDPPFN-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-34-16-13-21(14-17-34)29(37)35-15-5-6-22(18-35)36-28-25(27(30)31-19-32-28)26(33-36)20-9-11-24(12-10-20)38-23-7-3-2-4-8-23/h2-4,7-12,19,21-22H,5-6,13-18H2,1H3,(H2,30,31,32)/t22-/m1/s1.

What are the key properties of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 511.63 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 122432649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).