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

C28H29ClN8O2 — CID 52946503

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

N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine (PubChem CID 52946503) has the molecular formula C28H29ClN8O2 and a molecular weight of 545.05 g/mol. Its IUPAC name is N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-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-chloro-1,3-benzoxazol-2-amine
• PubChem CID: 52946503
• Molecular Formula: C28H29ClN8O2
• Molecular Weight: 545.05 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine
• SMILES: Nc1ncnc2c1c(-c1ccc(Nc3nc4cccc(Cl)c4o3)cc1)nn2C1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C28H29ClN8O2/c29-21-2-1-3-22-25(21)39-28(34-22)33-18-6-4-17(5-7-18)24-23-26(30)31-16-32-27(23)37(35-24)20-10-8-19(9-11-20)36-12-14-38-15-13-36/h1-7,16,19-20H,8-15H2,(H,33,34)(H2,30,31,32)
• InChIKey: HAJVSTFCLZBFNA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.05
LogP ≤ 5	5.43
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-chloro-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-chloro-1,3-benzoxazol-2-amine (CID 52946503) is N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-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-chloro-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-chloro-1,3-benzoxazol-2-amine is Nc1ncnc2c1c(-c1ccc(Nc3nc4cccc(Cl)c4o3)cc1)nn2C1CCC(N2CCOCC2)CC1.

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

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

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

N-[4-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine has a molecular weight of 545.05 g/mol, XLogP of 5.43, 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-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 52946503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).