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

C21H22FN7O — CID 45101415

IUPAC2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(c3ccc(F)cc3)N3CCOCC3)nn3cccc23)n[nH]1
InChIInChI=1S/C21H22FN7O/c1-14-13-18(26-25-14)23-20-17-3-2-8-29(17)27-21(24-20)19(28-9-11-30-12-10-28)15-4-6-16(22)7-5-15/h2-8,13,19H,9-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyCMBMOUIPTAKSBF-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.07
Rot. Bonds5

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

2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 45101415) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID45101415
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(c3ccc(F)cc3)N3CCOCC3)nn3cccc23)n[nH]1
InChIInChI=1S/C21H22FN7O/c1-14-13-18(26-25-14)23-20-17-3-2-8-29(17)27-21(24-20)19(28-9-11-30-12-10-28)15-4-6-16(22)7-5-15/h2-8,13,19H,9-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyCMBMOUIPTAKSBF-UHFFFAOYSA-N
XLogP3.07
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 45101415) is 2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(c3ccc(F)cc3)N3CCOCC3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is CMBMOUIPTAKSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-14-13-18(26-25-14)23-20-17-3-2-8-29(17)27-21(24-20)19(28-9-11-30-12-10-28)15-4-6-16(22)7-5-15/h2-8,13,19H,9-12H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 407.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-morpholin-4-ylmethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 45101415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).