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

C24H28FN7OS — CID 66985010

IUPAC2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
SMILESCc1cc(Nc2nc(C(SCCCN3CCOCC3)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C24H28FN7OS/c1-17-16-20(30-29-17)26-24-28-23(27-21-4-2-10-32(21)24)22(18-5-7-19(25)8-6-18)34-15-3-9-31-11-13-33-14-12-31/h2,4-8,10,16,22H,3,9,11-15H2,1H3,(H2,26,27,28,29,30)
InChIKeyRMSPUJGZGFDRBR-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.19
Rot. Bonds9

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

2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine (PubChem CID 66985010) has the molecular formula C24H28FN7OS and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
PubChem CID66985010
Molecular FormulaC24H28FN7OS
Molecular Weight481.60 g/mol
Exact Mass481.21
IUPAC Name2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
SMILESCc1cc(Nc2nc(C(SCCCN3CCOCC3)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C24H28FN7OS/c1-17-16-20(30-29-17)26-24-28-23(27-21-4-2-10-32(21)24)22(18-5-7-19(25)8-6-18)34-15-3-9-31-11-13-33-14-12-31/h2,4-8,10,16,22H,3,9,11-15H2,1H3,(H2,26,27,28,29,30)
InChIKeyRMSPUJGZGFDRBR-UHFFFAOYSA-N
XLogP4.19
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
The IUPAC name of 2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine (CID 66985010) is 2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-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)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
The canonical SMILES for 2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine is Cc1cc(Nc2nc(C(SCCCN3CCOCC3)c3ccc(F)cc3)nc3cccn23)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
The InChIKey is RMSPUJGZGFDRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7OS/c1-17-16-20(30-29-17)26-24-28-23(27-21-4-2-10-32(21)24)22(18-5-7-19(25)8-6-18)34-15-3-9-31-11-13-33-14-12-31/h2,4-8,10,16,22H,3,9,11-15H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine has a molecular weight of 481.60 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(3-morpholin-4-ylpropylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 66985010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).