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

C29H31Cl2N9O — CID 52946470

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chlorophenyl]-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]-3-chlorophenyl]-7-chloro-1,3-benzoxazol-2-amine (PubChem CID 52946470) has the molecular formula C29H31Cl2N9O and a molecular weight of 592.54 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chlorophenyl]-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]-3-chlorophenyl]-7-chloro-1,3-benzoxazol-2-amine
• PubChem CID: 52946470
• Molecular Formula: C29H31Cl2N9O
• Molecular Weight: 592.54 g/mol
• Exact Mass: 591.20
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chlorophenyl]-7-chloro-1,3-benzoxazol-2-amine
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4Cl)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C29H31Cl2N9O/c1-38-11-13-39(14-12-38)18-6-8-19(9-7-18)40-28-24(27(32)33-16-34-28)25(37-40)20-10-5-17(15-22(20)31)35-29-36-23-4-2-3-21(30)26(23)41-29/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(H,35,36)(H2,32,33,34)
• InChIKey: QMOJTBYMFQXLLU-UHFFFAOYSA-N
• XLogP: 6.00
• 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	592.54
LogP ≤ 5	6.00
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]-3-chlorophenyl]-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]-3-chlorophenyl]-7-chloro-1,3-benzoxazol-2-amine (CID 52946470) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chlorophenyl]-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]-3-chlorophenyl]-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]-3-chlorophenyl]-7-chloro-1,3-benzoxazol-2-amine is CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4Cl)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]-3-chlorophenyl]-7-chloro-1,3-benzoxazol-2-amine?

The InChIKey is QMOJTBYMFQXLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N9O/c1-38-11-13-39(14-12-38)18-6-8-19(9-7-18)40-28-24(27(32)33-16-34-28)25(37-40)20-10-5-17(15-22(20)31)35-29-36-23-4-2-3-21(30)26(23)41-29/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(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]-3-chlorophenyl]-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]-3-chlorophenyl]-7-chloro-1,3-benzoxazol-2-amine has a molecular weight of 592.54 g/mol, XLogP of 6.00, 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]-3-chlorophenyl]-7-chloro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 52946470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).