1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione

C26H32N10O2 — CID 90654771

About 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione

1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione (PubChem CID 90654771) has the molecular formula C26H32N10O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione.

Molecular Properties

• Compound Name: 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione
• PubChem CID: 90654771
• Molecular Formula: C26H32N10O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.27
• IUPAC Name: 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione
• SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(N4CC(=O)N(C5CC5)CC4=O)cc3)n2)n[nH]1
• InChI: InChI=1S/C26H32N10O2/c1-17-13-22(32-31-17)28-21-14-23(34-11-9-33(2)10-12-34)30-26(29-21)27-18-3-5-19(6-4-18)35-15-25(38)36(16-24(35)37)20-7-8-20/h3-6,13-14,20H,7-12,15-16H2,1-2H3,(H3,27,28,29,30,31,32)
• InChIKey: JXAKCZPGONRBSS-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione?

The IUPAC name of 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione (CID 90654771) is 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione.

What is the SMILES notation for 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione?

The canonical SMILES for 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(N4CC(=O)N(C5CC5)CC4=O)cc3)n2)n[nH]1.

What is the InChIKey of 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione?

The InChIKey is JXAKCZPGONRBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O2/c1-17-13-22(32-31-17)28-21-14-23(34-11-9-33(2)10-12-34)30-26(29-21)27-18-3-5-19(6-4-18)35-15-25(38)36(16-24(35)37)20-7-8-20/h3-6,13-14,20H,7-12,15-16H2,1-2H3,(H3,27,28,29,30,31,32).

What are the key properties of 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione?

1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione has a molecular weight of 516.61 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-4-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2,5-dione is sourced from PubChem (CID 90654771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).