1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one

C29H32N6O2 — CID 172547512

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

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one (PubChem CID 172547512) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one
• PubChem CID: 172547512
• Molecular Formula: C29H32N6O2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.26
• IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one
• SMILES: C=C(CC(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H32N6O2/c1-19(2)16-20(3)29(36)34-15-7-8-22(17-34)35-28-25(27(30)31-18-32-28)26(33-35)21-11-13-24(14-12-21)37-23-9-5-4-6-10-23/h4-6,9-14,18-19,22H,3,7-8,15-17H2,1-2H3,(H2,30,31,32)/t22-/m1/s1
• InChIKey: ZAJCDLNJMXFHNA-JOCHJYFZSA-N
• XLogP: 5.63
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one (CID 172547512) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one.

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

The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one is C=C(CC(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is ZAJCDLNJMXFHNA-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-19(2)16-20(3)29(36)34-15-7-8-22(17-34)35-28-25(27(30)31-18-32-28)26(33-35)21-11-13-24(14-12-21)37-23-9-5-4-6-10-23/h4-6,9-14,18-19,22H,3,7-8,15-17H2,1-2H3,(H2,30,31,32)/t22-/m1/s1.

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

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one has a molecular weight of 496.62 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one is sourced from PubChem (CID 172547512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).