4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine

C27H35N9O — CID 11656298

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine (PubChem CID 11656298) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
• PubChem CID: 11656298
• Molecular Formula: C27H35N9O
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.30
• IUPAC Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
• SMILES: CCN(CC)CCCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1
• InChI: InChI=1S/C27H35N9O/c1-3-36(4-2)14-8-13-28-24-17-25(30-26-16-22(33-34-26)20-11-12-20)32-27(31-24)29-18-21-15-23(35-37-21)19-9-6-5-7-10-19/h5-7,9-10,15-17,20H,3-4,8,11-14,18H2,1-2H3,(H4,28,29,30,31,32,33,34)
• InChIKey: XRNFPZKQVVIQPW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 119.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine (CID 11656298) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine.

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

The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine is CCN(CC)CCCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1.

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

The InChIKey is XRNFPZKQVVIQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O/c1-3-36(4-2)14-8-13-28-24-17-25(30-26-16-22(33-34-26)20-11-12-20)32-27(31-24)29-18-21-15-23(35-37-21)19-9-6-5-7-10-19/h5-7,9-10,15-17,20H,3-4,8,11-14,18H2,1-2H3,(H4,28,29,30,31,32,33,34).

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

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine has a molecular weight of 501.64 g/mol, XLogP of 5.23, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 11656298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).