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

C28H35N9O — CID 58274348

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

4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine (PubChem CID 58274348) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
• PubChem CID: 58274348
• Molecular Formula: C28H35N9O
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.30
• IUPAC Name: 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
• SMILES: CN1CCN(CCNc2cc(NC3=NCC(C4CC4)=C3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1
• InChI: InChI=1S/C28H35N9O/c1-36-11-13-37(14-12-36)10-9-29-26-17-27(32-25-15-22(18-30-25)20-7-8-20)34-28(33-26)31-19-23-16-24(35-38-23)21-5-3-2-4-6-21/h2-6,15-17,20H,7-14,18-19H2,1H3,(H3,29,30,31,32,33,34)
• InChIKey: OMVLCDSZHKTKKW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 106.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?

The IUPAC name of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine (CID 58274348) is 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine.

What is the SMILES notation for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?

The canonical SMILES for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine is CN1CCN(CCNc2cc(NC3=NCC(C4CC4)=C3)nc(NCc3cc(-c4ccccc4)no3)n2)CC1.

What is the InChIKey of 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?

The InChIKey is OMVLCDSZHKTKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O/c1-36-11-13-37(14-12-36)10-9-29-26-17-27(32-25-15-22(18-30-25)20-7-8-20)34-28(33-26)31-19-23-16-24(35-38-23)21-5-3-2-4-6-21/h2-6,15-17,20H,7-14,18-19H2,1H3,(H3,29,30,31,32,33,34).

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

4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine has a molecular weight of 513.65 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 58274348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).