5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine

C22H26N10OS — CID 67161961

About 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine

5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 67161961) has the molecular formula C22H26N10OS and a molecular weight of 478.59 g/mol. Its IUPAC name is 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 67161961
• Molecular Formula: C22H26N10OS
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.20
• IUPAC Name: 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine
• SMILES: CN1CCN(c2nc(NCc3cc(-c4nccs4)no3)nc(N)c2-c2cc(C3CC3)[nH]n2)CC1
• InChI: InChI=1S/C22H26N10OS/c1-31-5-7-32(8-6-31)20-18(16-11-15(28-29-16)13-2-3-13)19(23)26-22(27-20)25-12-14-10-17(30-33-14)21-24-4-9-34-21/h4,9-11,13H,2-3,5-8,12H2,1H3,(H,28,29)(H3,23,25,26,27)
• InChIKey: GBVHEOAHKBJJJR-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 137.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine (CID 67161961) is 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine is CN1CCN(c2nc(NCc3cc(-c4nccs4)no3)nc(N)c2-c2cc(C3CC3)[nH]n2)CC1.

What is the InChIKey of 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine?

The InChIKey is GBVHEOAHKBJJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10OS/c1-31-5-7-32(8-6-31)20-18(16-11-15(28-29-16)13-2-3-13)19(23)26-22(27-20)25-12-14-10-17(30-33-14)21-24-4-9-34-21/h4,9-11,13H,2-3,5-8,12H2,1H3,(H,28,29)(H3,23,25,26,27).

What are the key properties of 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine?

5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 478.59 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67161961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).