4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine

C34H42N10S — CID 174582541

About 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine

4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine (PubChem CID 174582541) has the molecular formula C34H42N10S and a molecular weight of 622.85 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine
• PubChem CID: 174582541
• Molecular Formula: C34H42N10S
• Molecular Weight: 622.85 g/mol
• Exact Mass: 622.33
• IUPAC Name: 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine
• SMILES: CCc1sc(Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)nc1-c1ccccc1CN
• InChI: InChI=1S/C34H42N10S/c1-3-28-31(27-7-5-4-6-23(27)20-35)40-34(45-28)39-24-10-8-22(9-11-24)30-29-32(36)37-21-38-33(29)44(41-30)26-14-12-25(13-15-26)43-18-16-42(2)17-19-43/h4-11,21,25-26H,3,12-20,35H2,1-2H3,(H,39,40)(H2,36,37,38)
• InChIKey: IAOBHDLELLYDLS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 127.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.85
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine?

The IUPAC name of 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine (CID 174582541) is 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine?

The canonical SMILES for 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine is CCc1sc(Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)nc1-c1ccccc1CN.

What is the InChIKey of 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine?

The InChIKey is IAOBHDLELLYDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N10S/c1-3-28-31(27-7-5-4-6-23(27)20-35)40-34(45-28)39-24-10-8-22(9-11-24)30-29-32(36)37-21-38-33(29)44(41-30)26-14-12-25(13-15-26)43-18-16-42(2)17-19-43/h4-11,21,25-26H,3,12-20,35H2,1-2H3,(H,39,40)(H2,36,37,38).

What are the key properties of 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine?

4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine has a molecular weight of 622.85 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 174582541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).