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

C25H30N10O2 — CID 70660524

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

1-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 70660524) has the molecular formula C25H30N10O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• PubChem CID: 70660524
• Molecular Formula: C25H30N10O2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.26
• IUPAC Name: 1-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• SMILES: Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C)on4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C25H30N10O2/c1-16-12-23(33-37-16)30-25(36)26-15-18-4-6-19(7-5-18)20-13-22(32-31-20)29-21-14-24(28-17(2)27-21)35-10-8-34(3)9-11-35/h4-7,12-14H,8-11,15H2,1-3H3,(H2,26,30,33,36)(H2,27,28,29,31,32)
• InChIKey: RUZPCSRYDHCWLB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 140.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 70660524) is 1-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

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

The canonical SMILES for 1-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C)on4)cc3)[nH]n2)cc(N2CCN(C)CC2)n1.

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

The InChIKey is RUZPCSRYDHCWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O2/c1-16-12-23(33-37-16)30-25(36)26-15-18-4-6-19(7-5-18)20-13-22(32-31-20)29-21-14-24(28-17(2)27-21)35-10-8-34(3)9-11-35/h4-7,12-14H,8-11,15H2,1-3H3,(H2,26,30,33,36)(H2,27,28,29,31,32).

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

1-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 502.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 70660524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).