[3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone

C48H53N15O3S2 — CID 118413159

About [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone

[3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 118413159) has the molecular formula C48H53N15O3S2 and a molecular weight of 952.19 g/mol. Its IUPAC name is [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 118413159
• Molecular Formula: C48H53N15O3S2
• Molecular Weight: 952.19 g/mol
• Exact Mass: 951.39
• IUPAC Name: [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(Nc3nc(-c4cccs4)nc4cn[nH]c34)cc2)CC1.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-c2cccs2)nc2cn[nH]c12
• InChI: InChI=1S/C27H32N8O2S.C21H21N7OS/c1-33-11-13-34(14-12-33)19-7-9-35(10-8-19)27(36)18-5-6-20(22(16-18)37-2)29-26-24-21(17-28-32-24)30-25(31-26)23-4-3-15-38-23;1-14(29)27-8-10-28(11-9-27)16-6-4-15(5-7-16)23-21-19-17(13-22-26-19)24-20(25-21)18-3-2-12-30-18/h3-6,15-17,19H,7-14H2,1-2H3,(H,28,32)(H,29,30,31);2-7,12-13H,8-11H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: PAXRDVJUSHIANG-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.19
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 118413159) is [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(-c4cccs4)nc4cn[nH]c34)cc2)CC1.COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-c2cccs2)nc2cn[nH]c12.

What is the InChIKey of [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone?

The InChIKey is PAXRDVJUSHIANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2S.C21H21N7OS/c1-33-11-13-34(14-12-33)19-7-9-35(10-8-19)27(36)18-5-6-20(22(16-18)37-2)29-26-24-21(17-28-32-24)30-25(31-26)23-4-3-15-38-23;1-14(29)27-8-10-28(11-9-27)16-6-4-15(5-7-16)23-21-19-17(13-22-26-19)24-20(25-21)18-3-2-12-30-18/h3-6,15-17,19H,7-14H2,1-2H3,(H,28,32)(H,29,30,31);2-7,12-13H,8-11H2,1H3,(H,22,26)(H,23,24,25).

What are the key properties of [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone?

[3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 952.19 g/mol, XLogP of 7.18, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118413159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).