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

C29H32ClN9O — CID 20817111

About N-[4-[4-amino-1-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine (PubChem CID 20817111) has the molecular formula C29H32ClN9O and a molecular weight of 558.09 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine
• PubChem CID: 20817111
• Molecular Formula: C29H32ClN9O
• Molecular Weight: 558.09 g/mol
• Exact Mass: 557.24
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C29H32ClN9O/c1-37-13-15-38(16-14-37)20-9-11-21(12-10-20)39-28-24(27(31)32-17-33-28)25(36-39)18-5-7-19(8-6-18)34-29-35-23-4-2-3-22(30)26(23)40-29/h2-8,17,20-21H,9-16H2,1H3,(H,34,35)(H2,31,32,33)
• InChIKey: DLQXAWIVHRHOQT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 114.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.09
LogP ≤ 5	5.34
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-methylpiperazin-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-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine (CID 20817111) is N-[4-[4-amino-1-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine is CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1.

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

The InChIKey is DLQXAWIVHRHOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN9O/c1-37-13-15-38(16-14-37)20-9-11-21(12-10-20)39-28-24(27(31)32-17-33-28)25(36-39)18-5-7-19(8-6-18)34-29-35-23-4-2-3-22(30)26(23)40-29/h2-8,17,20-21H,9-16H2,1H3,(H,34,35)(H2,31,32,33).

What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine has a molecular weight of 558.09 g/mol, XLogP of 5.34, 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-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 20817111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).