N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine

C33H40N8O2 — CID 68805076

About N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine

N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine (PubChem CID 68805076) has the molecular formula C33H40N8O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine
• PubChem CID: 68805076
• Molecular Formula: C33H40N8O2
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.33
• IUPAC Name: N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine
• SMILES: Cc1cc(C(C)(C)C)c2oc(Nc3ccc(-c4nn(C5CCC(N6CCOCC6)CC5)c5ncnc(N)c45)cc3)nc2c1
• InChI: InChI=1S/C33H40N8O2/c1-20-17-25(33(2,3)4)29-26(18-20)38-32(43-29)37-22-7-5-21(6-8-22)28-27-30(34)35-19-36-31(27)41(39-28)24-11-9-23(10-12-24)40-13-15-42-16-14-40/h5-8,17-19,23-24H,9-16H2,1-4H3,(H,37,38)(H2,34,35,36)
• InChIKey: JMENCIQLABKCCY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine (CID 68805076) is N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine.

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

The canonical SMILES for N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine is Cc1cc(C(C)(C)C)c2oc(Nc3ccc(-c4nn(C5CCC(N6CCOCC6)CC5)c5ncnc(N)c45)cc3)nc2c1.

What is the InChIKey of N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine?

The InChIKey is JMENCIQLABKCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O2/c1-20-17-25(33(2,3)4)29-26(18-20)38-32(43-29)37-22-7-5-21(6-8-22)28-27-30(34)35-19-36-31(27)41(39-28)24-11-9-23(10-12-24)40-13-15-42-16-14-40/h5-8,17-19,23-24H,9-16H2,1-4H3,(H,37,38)(H2,34,35,36).

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

N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine has a molecular weight of 580.74 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-tert-butyl-5-methyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 68805076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).