1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H28N6O2 — CID 142318396

About 1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142318396) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142318396
• Molecular Formula: C26H28N6O2
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.23
• IUPAC Name: 1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(C3=CC(C)C(Oc4ccccc4)C=C3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H28N6O2/c1-3-22(33)31-13-7-8-19(15-31)32-26-23(25(27)28-16-29-26)24(30-32)18-11-12-21(17(2)14-18)34-20-9-5-4-6-10-20/h3-6,9-12,14,16-17,19,21H,1,7-8,13,15H2,2H3,(H2,27,28,29)/t17?,19-,21?/m1/s1
• InChIKey: ZJHVRTKEAVOCEU-MOMVYJMYSA-N
• XLogP: 3.79
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	3.79
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-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 142318396) is 1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(C3=CC(C)C(Oc4ccccc4)C=C3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZJHVRTKEAVOCEU-MOMVYJMYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-3-22(33)31-13-7-8-19(15-31)32-26-23(25(27)28-16-29-26)24(30-32)18-11-12-21(17(2)14-18)34-20-9-5-4-6-10-20/h3-6,9-12,14,16-17,19,21H,1,7-8,13,15H2,2H3,(H2,27,28,29)/t17?,19-,21?/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 456.55 g/mol, XLogP of 3.79, 5 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-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142318396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).