1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate

C59H70N14O8 — CID 18761467

About 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate

1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 18761467) has the molecular formula C59H70N14O8 and a molecular weight of 1103.30 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 18761467
• Molecular Formula: C59H70N14O8
• Molecular Weight: 1103.30 g/mol
• Exact Mass: 1102.55
• IUPAC Name: 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CCO)CCC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CCNCCO)CC1
• InChI: InChI=1S/C32H39N7O5.C27H31N7O3/c1-32(2,3)44-31(42)38(19-20-40)18-15-26(41)37-16-13-23(14-17-37)39-30-27(29(33)34-21-35-30)28(36-39)22-9-11-25(12-10-22)43-24-7-5-4-6-8-24;28-26-24-25(19-6-8-22(9-7-19)37-21-4-2-1-3-5-21)32-34(27(24)31-18-30-26)20-11-15-33(16-12-20)23(36)10-13-29-14-17-35/h4-12,21,23,40H,13-20H2,1-3H3,(H2,33,34,35);1-9,18,20,29,35H,10-17H2,(H2,28,30,31)
• InChIKey: VTYFPFHTPSCZLV-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 280.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.30
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate (CID 18761467) is 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)CCC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CCNCCO)CC1.

What is the InChIKey of 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is VTYFPFHTPSCZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O5.C27H31N7O3/c1-32(2,3)44-31(42)38(19-20-40)18-15-26(41)37-16-13-23(14-17-37)39-30-27(29(33)34-21-35-30)28(36-39)22-9-11-25(12-10-22)43-24-7-5-4-6-8-24;28-26-24-25(19-6-8-22(9-7-19)37-21-4-2-1-3-5-21)32-34(27(24)31-18-30-26)20-11-15-33(16-12-20)23(36)10-13-29-14-17-35/h4-12,21,23,40H,13-20H2,1-3H3,(H2,33,34,35);1-9,18,20,29,35H,10-17H2,(H2,28,30,31).

What are the key properties of 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate?

1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 1103.30 g/mol, XLogP of 7.65, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(2-hydroxyethylamino)propan-1-one;tert-butyl N-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 18761467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).