N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

C27H27N7O — CID 58597225

About N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (PubChem CID 58597225) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
• PubChem CID: 58597225
• Molecular Formula: C27H27N7O
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.23
• IUPAC Name: N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
• SMILES: C=C1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C27H27N7O/c1-15-4-10-20(11-5-15)34-26-22(25(28)29-14-30-26)23(33-34)18-6-8-19(9-7-18)31-27-32-21-13-16(2)12-17(3)24(21)35-27/h6-9,12-14,20H,1,4-5,10-11H2,2-3H3,(H,31,32)(H2,28,29,30)
• InChIKey: CGHUUOINZUJXBU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 107.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (CID 58597225) is N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is C=C1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The InChIKey is CGHUUOINZUJXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-15-4-10-20(11-5-15)34-26-22(25(28)29-14-30-26)23(33-34)18-6-8-19(9-7-18)31-27-32-21-13-16(2)12-17(3)24(21)35-27/h6-9,12-14,20H,1,4-5,10-11H2,2-3H3,(H,31,32)(H2,28,29,30).

What are the key properties of N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine has a molecular weight of 465.56 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-(4-methylidenecyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 58597225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).