N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-5-methyl-1,3-benzoxazol-2-amine

C30H34ClN9O — CID 52941515

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-5-methyl-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-5-methyl-1,3-benzoxazol-2-amine (PubChem CID 52941515) has the molecular formula C30H34ClN9O and a molecular weight of 572.12 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-5-methyl-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-5-methyl-1,3-benzoxazol-2-amine
• PubChem CID: 52941515
• Molecular Formula: C30H34ClN9O
• Molecular Weight: 572.12 g/mol
• Exact Mass: 571.26
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-5-methyl-1,3-benzoxazol-2-amine
• SMILES: Cc1cc(Cl)c2oc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)nc2c1
• InChI: InChI=1S/C30H34ClN9O/c1-18-15-23(31)27-24(16-18)36-30(41-27)35-20-5-3-19(4-6-20)26-25-28(32)33-17-34-29(25)40(37-26)22-9-7-21(8-10-22)39-13-11-38(2)12-14-39/h3-6,15-17,21-22H,7-14H2,1-2H3,(H,35,36)(H2,32,33,34)
• InChIKey: NRBXSFVELYFYJD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 114.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.12
LogP ≤ 5	5.65
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-5-methyl-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-5-methyl-1,3-benzoxazol-2-amine (CID 52941515) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-7-chloro-5-methyl-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-5-methyl-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-5-methyl-1,3-benzoxazol-2-amine is Cc1cc(Cl)c2oc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)nc2c1.

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-5-methyl-1,3-benzoxazol-2-amine?

The InChIKey is NRBXSFVELYFYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN9O/c1-18-15-23(31)27-24(16-18)36-30(41-27)35-20-5-3-19(4-6-20)26-25-28(32)33-17-34-29(25)40(37-26)22-9-7-21(8-10-22)39-13-11-38(2)12-14-39/h3-6,15-17,21-22H,7-14H2,1-2H3,(H,35,36)(H2,32,33,34).

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-5-methyl-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-5-methyl-1,3-benzoxazol-2-amine has a molecular weight of 572.12 g/mol, XLogP of 5.65, 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-5-methyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 52941515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).