4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C59H63F2N17O3 — CID 158916717

About 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158916717) has the molecular formula C59H63F2N17O3 and a molecular weight of 1096.26 g/mol. Its IUPAC name is 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158916717
• Molecular Formula: C59H63F2N17O3
• Molecular Weight: 1096.26 g/mol
• Exact Mass: 1095.53
• IUPAC Name: 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1cccc(OCc2nn(C3CCOCC3)c3ncnc(N)c23)c1.Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1.Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(Cc3ccon3)CC2)n1
• InChI: InChI=1S/C22H22FN7O.C19H20FN5.C18H21N5O2/c23-16-3-1-15(2-4-16)20-21(19-5-9-25-22(24)27-19)30(14-26-20)18-6-10-29(11-7-18)13-17-8-12-31-28-17;20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15;1-12-3-2-4-14(9-12)25-10-15-16-17(19)20-11-21-18(16)23(22-15)13-5-7-24-8-6-13/h1-5,8-9,12,14,18H,6-7,10-11,13H2,(H2,24,25,27);6-12,15H,1-5H2,(H2,21,22,24);2-4,9,11,13H,5-8,10H2,1H3,(H2,19,20,21)
• InChIKey: JHHYQVPREPETSK-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 256.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.26
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 158916717) is 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cccc(OCc2nn(C3CCOCC3)c3ncnc(N)c23)c1.Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1.Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(Cc3ccon3)CC2)n1.

What is the InChIKey of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is JHHYQVPREPETSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O.C19H20FN5.C18H21N5O2/c23-16-3-1-15(2-4-16)20-21(19-5-9-25-22(24)27-19)30(14-26-20)18-6-10-29(11-7-18)13-17-8-12-31-28-17;20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15;1-12-3-2-4-14(9-12)25-10-15-16-17(19)20-11-21-18(16)23(22-15)13-5-7-24-8-6-13/h1-5,8-9,12,14,18H,6-7,10-11,13H2,(H2,24,25,27);6-12,15H,1-5H2,(H2,21,22,24);2-4,9,11,13H,5-8,10H2,1H3,(H2,19,20,21).

What are the key properties of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1096.26 g/mol, XLogP of 10.43, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine;4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine;3-[(3-methylphenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158916717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).