1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea

C30H32F3N9O2 — CID 68731159

About 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 68731159) has the molecular formula C30H32F3N9O2 and a molecular weight of 607.64 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 68731159
• Molecular Formula: C30H32F3N9O2
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.26
• IUPAC Name: 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C(N5C[C@H]6C[C@@H]5CO6)C(F)(F)F)c5cn[nH]c5n4)cc3)cc2)CC1
• InChI: InChI=1S/C30H32F3N9O2/c1-40-10-12-41(13-11-40)21-8-6-20(7-9-21)36-29(43)35-19-4-2-18(3-5-19)27-37-25(24-15-34-39-28(24)38-27)26(30(31,32)33)42-16-23-14-22(42)17-44-23/h2-9,15,22-23,26H,10-14,16-17H2,1H3,(H2,35,36,43)(H,34,37,38,39)/t22-,23-,26?/m1/s1
• InChIKey: CYBGPTGMLLSCSU-JIISWEIGSA-N
• XLogP: 4.49
• TPSA: 114.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea (CID 68731159) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea is CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C(N5C[C@H]6C[C@@H]5CO6)C(F)(F)F)c5cn[nH]c5n4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is CYBGPTGMLLSCSU-JIISWEIGSA-N. The full InChI is InChI=1S/C30H32F3N9O2/c1-40-10-12-41(13-11-40)21-8-6-20(7-9-21)36-29(43)35-19-4-2-18(3-5-19)27-37-25(24-15-34-39-28(24)38-27)26(30(31,32)33)42-16-23-14-22(42)17-44-23/h2-9,15,22-23,26H,10-14,16-17H2,1H3,(H2,35,36,43)(H,34,37,38,39)/t22-,23-,26?/m1/s1.

What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea?

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 607.64 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-[4-[2,2,2-trifluoro-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 68731159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).