5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine

C20H30FN7O — CID 89322887

IUPAC5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine
SMILESCC(C)Nc1nc(NCCN2CCOCC2)ncc1NCNc1ccccc1F
InChIInChI=1S/C20H30FN7O/c1-15(2)26-19-18(25-14-24-17-6-4-3-5-16(17)21)13-23-20(27-19)22-7-8-28-9-11-29-12-10-28/h3-6,13,15,24-25H,7-12,14H2,1-2H3,(H2,22,23,26,27)
InChIKeyWRSWZJJOWQLQLQ-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.66
Rot. Bonds10

About 5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine

5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine (PubChem CID 89322887) has the molecular formula C20H30FN7O and a molecular weight of 403.51 g/mol. Its IUPAC name is 5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine
PubChem CID89322887
Molecular FormulaC20H30FN7O
Molecular Weight403.51 g/mol
Exact Mass403.25
IUPAC Name5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine
SMILESCC(C)Nc1nc(NCCN2CCOCC2)ncc1NCNc1ccccc1F
InChIInChI=1S/C20H30FN7O/c1-15(2)26-19-18(25-14-24-17-6-4-3-5-16(17)21)13-23-20(27-19)22-7-8-28-9-11-29-12-10-28/h3-6,13,15,24-25H,7-12,14H2,1-2H3,(H2,22,23,26,27)
InChIKeyWRSWZJJOWQLQLQ-UHFFFAOYSA-N
XLogP2.66
TPSA86.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine?
The IUPAC name of 5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine (CID 89322887) is 5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine.
What is the SMILES notation for 5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine?
The canonical SMILES for 5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine is CC(C)Nc1nc(NCCN2CCOCC2)ncc1NCNc1ccccc1F.
What is the InChIKey of 5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine?
The InChIKey is WRSWZJJOWQLQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN7O/c1-15(2)26-19-18(25-14-24-17-6-4-3-5-16(17)21)13-23-20(27-19)22-7-8-28-9-11-29-12-10-28/h3-6,13,15,24-25H,7-12,14H2,1-2H3,(H2,22,23,26,27).
What are the key properties of 5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine?
5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine has a molecular weight of 403.51 g/mol, XLogP of 2.66, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine is sourced from PubChem (CID 89322887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).