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

C26H33N9O — CID 11612822

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(diethylamino)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
SMILESCCN(CC)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1
InChIInChI=1S/C26H33N9O/c1-3-35(4-2)13-12-27-23-16-24(29-25-15-21(32-33-25)19-10-11-19)31-26(30-23)28-17-20-14-22(34-36-20)18-8-6-5-7-9-18/h5-9,14-16,19H,3-4,10-13,17H2,1-2H3,(H4,27,28,29,30,31,32,33)
InChIKeyPREUWMJBVIEYIY-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.84
Rot. Bonds13

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine (PubChem CID 11612822) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(diethylamino)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(diethylamino)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
PubChem CID11612822
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(diethylamino)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
SMILESCCN(CC)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1
InChIInChI=1S/C26H33N9O/c1-3-35(4-2)13-12-27-23-16-24(29-25-15-21(32-33-25)19-10-11-19)31-26(30-23)28-17-20-14-22(34-36-20)18-8-6-5-7-9-18/h5-9,14-16,19H,3-4,10-13,17H2,1-2H3,(H4,27,28,29,30,31,32,33)
InChIKeyPREUWMJBVIEYIY-UHFFFAOYSA-N
XLogP4.84
TPSA119.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine (CID 11612822) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine is CCN(CC)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(diethylamino)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine?
The InChIKey is PREUWMJBVIEYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-3-35(4-2)13-12-27-23-16-24(29-25-15-21(32-33-25)19-10-11-19)31-26(30-23)28-17-20-14-22(34-36-20)18-8-6-5-7-9-18/h5-9,14-16,19H,3-4,10-13,17H2,1-2H3,(H4,27,28,29,30,31,32,33).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine has a molecular weight of 487.61 g/mol, XLogP of 4.84, 13 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-[2-(diethylamino)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 11612822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).