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

C54H70N18S2 — CID 87893929

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

N-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 87893929) has the molecular formula C54H70N18S2 and a molecular weight of 1035.41 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]methyl]-4-methyl-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]methyl]-4-methyl-1,3-thiazol-2-amine
• PubChem CID: 87893929
• Molecular Formula: C54H70N18S2
• Molecular Weight: 1035.41 g/mol
• Exact Mass: 1034.55
• IUPAC Name: N-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine
• SMILES: Cc1csc(NCc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)n1.Cc1csc(NCc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)n1
• InChI: InChI=1S/2C27H35N9S/c2*1-18-16-37-27(32-18)29-15-19-3-5-20(6-4-19)24-23-25(28)30-17-31-26(23)36(33-24)22-9-7-21(8-10-22)35-13-11-34(2)12-14-35/h2*3-6,16-17,21-22H,7-15H2,1-2H3,(H,29,32)(H2,28,30,31)
• InChIKey: JHKADNPVYGKPPL-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 202.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.41
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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]methyl]-4-methyl-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]methyl]-4-methyl-1,3-thiazol-2-amine (CID 87893929) is N-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methyl-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]methyl]-4-methyl-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]methyl]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NCc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)n1.Cc1csc(NCc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)n1.

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

The InChIKey is JHKADNPVYGKPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H35N9S/c2*1-18-16-37-27(32-18)29-15-19-3-5-20(6-4-19)24-23-25(28)30-17-31-26(23)36(33-24)22-9-7-21(8-10-22)35-13-11-34(2)12-14-35/h2*3-6,16-17,21-22H,7-15H2,1-2H3,(H,29,32)(H2,28,30,31).

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]methyl]-4-methyl-1,3-thiazol-2-amine?

N-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 1035.41 g/mol, XLogP of 8.37, 12 rotatable bonds, 4 hydrogen bond donors, and 20 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]methyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 87893929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).