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

C31H34N10O2S — CID 20817087

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(2-nitrophenyl)-1,3-thiazol-2-amine

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(2-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 20817087) has the molecular formula C31H34N10O2S and a molecular weight of 610.75 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]-4-(2-nitrophenyl)-1,3-thiazol-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]-4-(2-nitrophenyl)-1,3-thiazol-2-amine
• PubChem CID: 20817087
• Molecular Formula: C31H34N10O2S
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.26
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(2-nitrophenyl)-1,3-thiazol-2-amine
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc(-c6ccccc6[N+](=O)[O-])cs5)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C31H34N10O2S/c1-38-14-16-39(17-15-38)22-10-12-23(13-11-22)40-30-27(29(32)33-19-34-30)28(37-40)20-6-8-21(9-7-20)35-31-36-25(18-44-31)24-4-2-3-5-26(24)41(42)43/h2-9,18-19,22-23H,10-17H2,1H3,(H,35,36)(H2,32,33,34)
• InChIKey: JYZONXHVIZKJLJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 144.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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]-4-(2-nitrophenyl)-1,3-thiazol-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]-4-(2-nitrophenyl)-1,3-thiazol-2-amine (CID 20817087) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(2-nitrophenyl)-1,3-thiazol-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]-4-(2-nitrophenyl)-1,3-thiazol-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]-4-(2-nitrophenyl)-1,3-thiazol-2-amine is CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc(-c6ccccc6[N+](=O)[O-])cs5)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]-4-(2-nitrophenyl)-1,3-thiazol-2-amine?

The InChIKey is JYZONXHVIZKJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N10O2S/c1-38-14-16-39(17-15-38)22-10-12-23(13-11-22)40-30-27(29(32)33-19-34-30)28(37-40)20-6-8-21(9-7-20)35-31-36-25(18-44-31)24-4-2-3-5-26(24)41(42)43/h2-9,18-19,22-23H,10-17H2,1H3,(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]phenyl]-4-(2-nitrophenyl)-1,3-thiazol-2-amine?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(2-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 610.75 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 12 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]-4-(2-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 20817087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).