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

C33H33N7O2 — CID 167143141

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

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[(N-methylanilino)methyl]prop-2-en-1-one (PubChem CID 167143141) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[(N-methylanilino)methyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[(N-methylanilino)methyl]prop-2-en-1-one
• PubChem CID: 167143141
• Molecular Formula: C33H33N7O2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.27
• IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[(N-methylanilino)methyl]prop-2-en-1-one
• SMILES: C=C(CN(C)c1ccccc1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C33H33N7O2/c1-23(20-38(2)25-10-5-3-6-11-25)33(41)39-19-9-12-26(21-39)40-32-29(31(34)35-22-36-32)30(37-40)24-15-17-28(18-16-24)42-27-13-7-4-8-14-27/h3-8,10-11,13-18,22,26H,1,9,12,19-21H2,2H3,(H2,34,35,36)/t26-/m1/s1
• InChIKey: RBFXGBVCRCNUOU-AREMUKBSSA-N
• XLogP: 5.72
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-2-[(N-methylanilino)methyl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[(N-methylanilino)methyl]prop-2-en-1-one (CID 167143141) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[(N-methylanilino)methyl]prop-2-en-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]-2-[(N-methylanilino)methyl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[(N-methylanilino)methyl]prop-2-en-1-one is C=C(CN(C)c1ccccc1)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]-2-[(N-methylanilino)methyl]prop-2-en-1-one?

The InChIKey is RBFXGBVCRCNUOU-AREMUKBSSA-N. The full InChI is InChI=1S/C33H33N7O2/c1-23(20-38(2)25-10-5-3-6-11-25)33(41)39-19-9-12-26(21-39)40-32-29(31(34)35-22-36-32)30(37-40)24-15-17-28(18-16-24)42-27-13-7-4-8-14-27/h3-8,10-11,13-18,22,26H,1,9,12,19-21H2,2H3,(H2,34,35,36)/t26-/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]-2-[(N-methylanilino)methyl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[(N-methylanilino)methyl]prop-2-en-1-one has a molecular weight of 559.67 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2-[(N-methylanilino)methyl]prop-2-en-1-one is sourced from PubChem (CID 167143141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).