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

C27H37N9O — CID 59757877

IUPAC6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine
SMILESCCN(CC)CCCNc1cc(Nc2cc(C(C)C)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1
InChIInChI=1S/C27H37N9O/c1-5-36(6-2)14-10-13-28-24-17-25(30-26-16-22(19(3)4)33-34-26)32-27(31-24)29-18-21-15-23(35-37-21)20-11-8-7-9-12-20/h7-9,11-12,15-17,19H,5-6,10,13-14,18H2,1-4H3,(H4,28,29,30,31,32,33,34)
InChIKeyIWPBGKZRVDOWBD-UHFFFAOYSA-N
MW503.66 g/mol
LogP5.48
Rot. Bonds14

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

6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine (PubChem CID 59757877) has the molecular formula C27H37N9O and a molecular weight of 503.66 g/mol. Its IUPAC name is 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine
PubChem CID59757877
Molecular FormulaC27H37N9O
Molecular Weight503.66 g/mol
Exact Mass503.31
IUPAC Name6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine
SMILESCCN(CC)CCCNc1cc(Nc2cc(C(C)C)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1
InChIInChI=1S/C27H37N9O/c1-5-36(6-2)14-10-13-28-24-17-25(30-26-16-22(19(3)4)33-34-26)32-27(31-24)29-18-21-15-23(35-37-21)20-11-8-7-9-12-20/h7-9,11-12,15-17,19H,5-6,10,13-14,18H2,1-4H3,(H4,28,29,30,31,32,33,34)
InChIKeyIWPBGKZRVDOWBD-UHFFFAOYSA-N
XLogP5.48
TPSA119.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine (CID 59757877) is 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine is CCN(CC)CCCNc1cc(Nc2cc(C(C)C)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1.
What is the InChIKey of 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
The InChIKey is IWPBGKZRVDOWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O/c1-5-36(6-2)14-10-13-28-24-17-25(30-26-16-22(19(3)4)33-34-26)32-27(31-24)29-18-21-15-23(35-37-21)20-11-8-7-9-12-20/h7-9,11-12,15-17,19H,5-6,10,13-14,18H2,1-4H3,(H4,28,29,30,31,32,33,34).
What are the key properties of 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine has a molecular weight of 503.66 g/mol, XLogP of 5.48, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 59757877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).