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

C29H31ClFN9O — CID 52942746

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

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5-chloro-1,3-benzoxazol-2-amine (PubChem CID 52942746) has the molecular formula C29H31ClFN9O and a molecular weight of 576.08 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5-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]-2-fluorophenyl]-5-chloro-1,3-benzoxazol-2-amine
• PubChem CID: 52942746
• Molecular Formula: C29H31ClFN9O
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.23
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5-chloro-1,3-benzoxazol-2-amine
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6cc(Cl)ccc6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C29H31ClFN9O/c1-38-10-12-39(13-11-38)19-4-6-20(7-5-19)40-28-25(27(32)33-16-34-28)26(37-40)17-2-8-22(21(31)14-17)35-29-36-23-15-18(30)3-9-24(23)41-29/h2-3,8-9,14-16,19-20H,4-7,10-13H2,1H3,(H,35,36)(H2,32,33,34)
• InChIKey: WZPLIONUJTZOSO-UHFFFAOYSA-N
• XLogP: 5.48
• 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	576.08
LogP ≤ 5	5.48
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]-2-fluorophenyl]-5-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]-2-fluorophenyl]-5-chloro-1,3-benzoxazol-2-amine (CID 52942746) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5-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]-2-fluorophenyl]-5-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]-2-fluorophenyl]-5-chloro-1,3-benzoxazol-2-amine is CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6cc(Cl)ccc6o5)c(F)c4)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]-2-fluorophenyl]-5-chloro-1,3-benzoxazol-2-amine?

The InChIKey is WZPLIONUJTZOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN9O/c1-38-10-12-39(13-11-38)19-4-6-20(7-5-19)40-28-25(27(32)33-16-34-28)26(37-40)17-2-8-22(21(31)14-17)35-29-36-23-15-18(30)3-9-24(23)41-29/h2-3,8-9,14-16,19-20H,4-7,10-13H2,1H3,(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]-2-fluorophenyl]-5-chloro-1,3-benzoxazol-2-amine?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-5-chloro-1,3-benzoxazol-2-amine has a molecular weight of 576.08 g/mol, XLogP of 5.48, 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]-2-fluorophenyl]-5-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 52942746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).