N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine

C81H85ClN24O5 — CID 159173015

About N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine

N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine (PubChem CID 159173015) has the molecular formula C81H85ClN24O5 and a molecular weight of 1510.19 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine
• PubChem CID: 159173015
• Molecular Formula: C81H85ClN24O5
• Molecular Weight: 1510.19 g/mol
• Exact Mass: 1508.68
• IUPAC Name: N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine
• SMILES: CNC1CCC(n2nc(-c3ccc(Nc4nc5ccccc5o4)cc3)c3c(N)ncnc32)CC1.Nc1ncnc2c1c(-c1ccc(Nc3nc4cc(Cl)ccc4o3)cc1)nn2C1CCC(N2CCOCC2)CC1.Nc1ncnc2c1c(-c1ccc(Nc3nc4ccccc4o3)cc1)nn2C1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C28H29ClN8O2.C28H30N8O2.C25H26N8O/c29-18-3-10-23-22(15-18)34-28(39-23)33-19-4-1-17(2-5-19)25-24-26(30)31-16-32-27(24)37(35-25)21-8-6-20(7-9-21)36-11-13-38-14-12-36;29-26-24-25(18-5-7-19(8-6-18)32-28-33-22-3-1-2-4-23(22)38-28)34-36(27(24)31-17-30-26)21-11-9-20(10-12-21)35-13-15-37-16-14-35;1-27-16-10-12-18(13-11-16)33-24-21(23(26)28-14-29-24)22(32-33)15-6-8-17(9-7-15)30-25-31-19-4-2-3-5-20(19)34-25/h1-5,10,15-16,20-21H,6-9,11-14H2,(H,33,34)(H2,30,31,32);1-8,17,20-21H,9-16H2,(H,32,33)(H2,29,30,31);2-9,14,16,18,27H,10-13H2,1H3,(H,30,31)(H2,26,28,29)
• InChIKey: KLXUMEWCCKEFCS-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 360.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1510.19
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine (CID 159173015) is N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine is CNC1CCC(n2nc(-c3ccc(Nc4nc5ccccc5o4)cc3)c3c(N)ncnc32)CC1.Nc1ncnc2c1c(-c1ccc(Nc3nc4cc(Cl)ccc4o3)cc1)nn2C1CCC(N2CCOCC2)CC1.Nc1ncnc2c1c(-c1ccc(Nc3nc4ccccc4o3)cc1)nn2C1CCC(N2CCOCC2)CC1.

What is the InChIKey of N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine?

The InChIKey is KLXUMEWCCKEFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O2.C28H30N8O2.C25H26N8O/c29-18-3-10-23-22(15-18)34-28(39-23)33-19-4-1-17(2-5-19)25-24-26(30)31-16-32-27(24)37(35-25)21-8-6-20(7-9-21)36-11-13-38-14-12-36;29-26-24-25(18-5-7-19(8-6-18)32-28-33-22-3-1-2-4-23(22)38-28)34-36(27(24)31-17-30-26)21-11-9-20(10-12-21)35-13-15-37-16-14-35;1-27-16-10-12-18(13-11-16)33-24-21(23(26)28-14-29-24)22(32-33)15-6-8-17(9-7-15)30-25-31-19-4-2-3-5-20(19)34-25/h1-5,10,15-16,20-21H,6-9,11-14H2,(H,33,34)(H2,30,31,32);1-8,17,20-21H,9-16H2,(H,32,33)(H2,29,30,31);2-9,14,16,18,27H,10-13H2,1H3,(H,30,31)(H2,26,28,29).

What are the key properties of N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine?

N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine has a molecular weight of 1510.19 g/mol, XLogP of 14.87, 15 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-(methylamino)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1,3-benzoxazol-2-amine;N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 159173015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).