1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione

C54H52N12O4 — CID 58223313

About 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione (PubChem CID 58223313) has the molecular formula C54H52N12O4 and a molecular weight of 933.09 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-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione
• PubChem CID: 58223313
• Molecular Formula: C54H52N12O4
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.42
• IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione
• SMILES: C=CC(=C)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CC(C(=O)C=C)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1
• InChI: InChI=1S/C54H52N12O4/c1-4-35(3)60-51-47-49(37-22-26-43(27-23-37)70-41-18-10-7-11-19-41)62-65(53(47)59-34-57-51)38-14-12-28-63(30-38)32-44(45(67)5-2)54(68)64-29-13-15-39(31-64)66-52-46(50(55)56-33-58-52)48(61-66)36-20-24-42(25-21-36)69-40-16-8-6-9-17-40/h4-11,16-27,33-34,38-39,44H,1-3,12-15,28-32H2,(H2,55,56,58)(H,57,59,60)/t38?,39-,44?/m1/s1
• InChIKey: YUKBYJYGVPJQDI-REORYIBUSA-N
• XLogP: 9.45
• TPSA: 184.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione?

The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione (CID 58223313) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione.

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-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione is C=CC(=C)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CC(C(=O)C=C)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)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-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione?

The InChIKey is YUKBYJYGVPJQDI-REORYIBUSA-N. The full InChI is InChI=1S/C54H52N12O4/c1-4-35(3)60-51-47-49(37-22-26-43(27-23-37)70-41-18-10-7-11-19-41)62-65(53(47)59-34-57-51)38-14-12-28-63(30-38)32-44(45(67)5-2)54(68)64-29-13-15-39(31-64)66-52-46(50(55)56-33-58-52)48(61-66)36-20-24-42(25-21-36)69-40-16-8-6-9-17-40/h4-11,16-27,33-34,38-39,44H,1-3,12-15,28-32H2,(H2,55,56,58)(H,57,59,60)/t38?,39-,44?/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-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione?

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione has a molecular weight of 933.09 g/mol, XLogP of 9.45, 16 rotatable bonds, 2 hydrogen bond donors, and 15 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-[[3-[4-(buta-1,3-dien-2-ylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pent-4-ene-1,3-dione is sourced from PubChem (CID 58223313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).