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

C23H27N9OS — CID 58274460

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

4-N-(3-cyclopropyl-2H-pyrrol-5-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 58274460) has the molecular formula C23H27N9OS and a molecular weight of 477.60 g/mol. Its IUPAC name is 4-N-(3-cyclopropyl-2H-pyrrol-5-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: 4-N-(3-cyclopropyl-2H-pyrrol-5-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: 58274460
• Molecular Formula: C23H27N9OS
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.21
• IUPAC Name: 4-N-(3-cyclopropyl-2H-pyrrol-5-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(c2cc(NC3=NCC(C4CC4)=C3)nc(NCc3cc(-c4nccs4)no3)n2)CC1
• InChI: InChI=1S/C23H27N9OS/c1-31-5-7-32(8-6-31)21-12-20(27-19-10-16(13-25-19)15-2-3-15)28-23(29-21)26-14-17-11-18(30-33-17)22-24-4-9-34-22/h4,9-12,15H,2-3,5-8,13-14H2,1H3,(H2,25,26,27,28,29)
• InChIKey: DJPQMLRPYOKXDH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 107.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-cyclopropyl-2H-pyrrol-5-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 4-N-(3-cyclopropyl-2H-pyrrol-5-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 58274460) is 4-N-(3-cyclopropyl-2H-pyrrol-5-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 4-N-(3-cyclopropyl-2H-pyrrol-5-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 4-N-(3-cyclopropyl-2H-pyrrol-5-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(c2cc(NC3=NCC(C4CC4)=C3)nc(NCc3cc(-c4nccs4)no3)n2)CC1.

What is the InChIKey of 4-N-(3-cyclopropyl-2H-pyrrol-5-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 DJPQMLRPYOKXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9OS/c1-31-5-7-32(8-6-31)21-12-20(27-19-10-16(13-25-19)15-2-3-15)28-23(29-21)26-14-17-11-18(30-33-17)22-24-4-9-34-22/h4,9-12,15H,2-3,5-8,13-14H2,1H3,(H2,25,26,27,28,29).

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

4-N-(3-cyclopropyl-2H-pyrrol-5-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 477.60 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-cyclopropyl-2H-pyrrol-5-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 58274460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).