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

C31H36ClN9O — CID 52946371

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

N-[4-[4-amino-1-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine (PubChem CID 52946371) has the molecular formula C31H36ClN9O and a molecular weight of 586.14 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]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-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine
• PubChem CID: 52946371
• Molecular Formula: C31H36ClN9O
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.27
• IUPAC Name: N-[4-[4-amino-1-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine
• SMILES: CC(C)N1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C31H36ClN9O/c1-19(2)39-14-16-40(17-15-39)22-10-12-23(13-11-22)41-30-26(29(33)34-18-35-30)27(38-41)20-6-8-21(9-7-20)36-31-37-25-5-3-4-24(32)28(25)42-31/h3-9,18-19,22-23H,10-17H2,1-2H3,(H,36,37)(H2,33,34,35)
• InChIKey: PAFOOYBINUNMGT-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 114.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	6.12
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-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]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-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine (CID 52946371) is N-[4-[4-amino-1-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]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-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]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-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine is CC(C)N1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1.

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

The InChIKey is PAFOOYBINUNMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN9O/c1-19(2)39-14-16-40(17-15-39)22-10-12-23(13-11-22)41-30-26(29(33)34-18-35-30)27(38-41)20-6-8-21(9-7-20)36-31-37-25-5-3-4-24(32)28(25)42-31/h3-9,18-19,22-23H,10-17H2,1-2H3,(H,36,37)(H2,33,34,35).

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

N-[4-[4-amino-1-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine has a molecular weight of 586.14 g/mol, XLogP of 6.12, 6 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-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 52946371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).