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

C31H35N9S — CID 20817093

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-phenyl-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-phenyl-1,3-thiazol-2-amine (PubChem CID 20817093) has the molecular formula C31H35N9S and a molecular weight of 565.75 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-phenyl-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-phenyl-1,3-thiazol-2-amine
• PubChem CID: 20817093
• Molecular Formula: C31H35N9S
• Molecular Weight: 565.75 g/mol
• Exact Mass: 565.27
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-phenyl-1,3-thiazol-2-amine
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc(-c6ccccc6)cs5)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C31H35N9S/c1-38-15-17-39(18-16-38)24-11-13-25(14-12-24)40-30-27(29(32)33-20-34-30)28(37-40)22-7-9-23(10-8-22)35-31-36-26(19-41-31)21-5-3-2-4-6-21/h2-10,19-20,24-25H,11-18H2,1H3,(H,35,36)(H2,32,33,34)
• InChIKey: AHTVEONAJASVCN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.75
LogP ≤ 5	5.67
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]-4-phenyl-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-phenyl-1,3-thiazol-2-amine (CID 20817093) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-phenyl-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-phenyl-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-phenyl-1,3-thiazol-2-amine is CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc(-c6ccccc6)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-phenyl-1,3-thiazol-2-amine?

The InChIKey is AHTVEONAJASVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9S/c1-38-15-17-39(18-16-38)24-11-13-25(14-12-24)40-30-27(29(32)33-20-34-30)28(37-40)22-7-9-23(10-8-22)35-31-36-26(19-41-31)21-5-3-2-4-6-21/h2-10,19-20,24-25H,11-18H2,1H3,(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-phenyl-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-phenyl-1,3-thiazol-2-amine has a molecular weight of 565.75 g/mol, XLogP of 5.67, 6 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]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 20817093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).