2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine

C21H21FN6O2 — CID 66984839

IUPAC2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
SMILESCc1cc(Nc2nc(C(O[C@@H]3CCOC3)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C21H21FN6O2/c1-13-11-17(27-26-13)23-21-25-20(24-18-3-2-9-28(18)21)19(30-16-8-10-29-12-16)14-4-6-15(22)7-5-14/h2-7,9,11,16,19H,8,10,12H2,1H3,(H2,23,24,25,26,27)/t16-,19?/m1/s1
InChIKeyJTUGVYHIDRRDIW-VTBWFHPJSA-N
MW408.44 g/mol
LogP3.54
Rot. Bonds6

About 2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine

2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine (PubChem CID 66984839) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
PubChem CID66984839
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
SMILESCc1cc(Nc2nc(C(O[C@@H]3CCOC3)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C21H21FN6O2/c1-13-11-17(27-26-13)23-21-25-20(24-18-3-2-9-28(18)21)19(30-16-8-10-29-12-16)14-4-6-15(22)7-5-14/h2-7,9,11,16,19H,8,10,12H2,1H3,(H2,23,24,25,26,27)/t16-,19?/m1/s1
InChIKeyJTUGVYHIDRRDIW-VTBWFHPJSA-N
XLogP3.54
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
The IUPAC name of 2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine (CID 66984839) is 2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
The canonical SMILES for 2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine is Cc1cc(Nc2nc(C(O[C@@H]3CCOC3)c3ccc(F)cc3)nc3cccn23)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
The InChIKey is JTUGVYHIDRRDIW-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-13-11-17(27-26-13)23-21-25-20(24-18-3-2-9-28(18)21)19(30-16-8-10-29-12-16)14-4-6-15(22)7-5-14/h2-7,9,11,16,19H,8,10,12H2,1H3,(H2,23,24,25,26,27)/t16-,19?/m1/s1.
What are the key properties of 2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine has a molecular weight of 408.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 66984839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).