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

C34H41N9S — CID 20817094

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-phenyl-5-propyl-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-5-propyl-1,3-thiazol-2-amine (PubChem CID 20817094) has the molecular formula C34H41N9S and a molecular weight of 607.83 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-5-propyl-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-5-propyl-1,3-thiazol-2-amine
• PubChem CID: 20817094
• Molecular Formula: C34H41N9S
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.32
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-phenyl-5-propyl-1,3-thiazol-2-amine
• SMILES: CCCc1sc(Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)nc1-c1ccccc1
• InChI: InChI=1S/C34H41N9S/c1-3-7-28-30(23-8-5-4-6-9-23)39-34(44-28)38-25-12-10-24(11-13-25)31-29-32(35)36-22-37-33(29)43(40-31)27-16-14-26(15-17-27)42-20-18-41(2)19-21-42/h4-6,8-13,22,26-27H,3,7,14-21H2,1-2H3,(H,38,39)(H2,35,36,37)
• InChIKey: IXFCFDORKYFIPF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.83
LogP ≤ 5	6.63
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-5-propyl-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-5-propyl-1,3-thiazol-2-amine (CID 20817094) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-phenyl-5-propyl-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-5-propyl-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-5-propyl-1,3-thiazol-2-amine is CCCc1sc(Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)nc1-c1ccccc1.

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-5-propyl-1,3-thiazol-2-amine?

The InChIKey is IXFCFDORKYFIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9S/c1-3-7-28-30(23-8-5-4-6-9-23)39-34(44-28)38-25-12-10-24(11-13-25)31-29-32(35)36-22-37-33(29)43(40-31)27-16-14-26(15-17-27)42-20-18-41(2)19-21-42/h4-6,8-13,22,26-27H,3,7,14-21H2,1-2H3,(H,38,39)(H2,35,36,37).

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-5-propyl-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-5-propyl-1,3-thiazol-2-amine has a molecular weight of 607.83 g/mol, XLogP of 6.63, 8 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-5-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 20817094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).