[(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate

C20H20FN7O2 — CID 66985027

IUPAC[(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate
SMILESCc1cc(Nc2nc([C@@H](OC(=O)C(C)N)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C20H20FN7O2/c1-11-10-15(27-26-11)23-20-25-18(24-16-4-3-9-28(16)20)17(30-19(29)12(2)22)13-5-7-14(21)8-6-13/h3-10,12,17H,22H2,1-2H3,(H2,23,24,25,26,27)/t12?,17-/m0/s1
InChIKeyBXFMKIGDHDNCIP-TYJDENFWSA-N
MW409.43 g/mol
LogP2.62
Rot. Bonds6

About [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate

[(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate (PubChem CID 66985027) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate.

Molecular Properties

Compound Name[(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate
PubChem CID66985027
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name[(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate
SMILESCc1cc(Nc2nc([C@@H](OC(=O)C(C)N)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C20H20FN7O2/c1-11-10-15(27-26-11)23-20-25-18(24-16-4-3-9-28(16)20)17(30-19(29)12(2)22)13-5-7-14(21)8-6-13/h3-10,12,17H,22H2,1-2H3,(H2,23,24,25,26,27)/t12?,17-/m0/s1
InChIKeyBXFMKIGDHDNCIP-TYJDENFWSA-N
XLogP2.62
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate with MolForge

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Related Compounds

(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methanone
CID 66985005
2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]ethanol
CID 45107852
2-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanol
CID 58494447
2-[dimethylamino-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58494368
[(4-fluoro-2-methylphenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methyl] carbamate
CID 140558404
2-[(4-fluorophenyl)-(methoxyamino)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 45107763
2-(2-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
CID 67135837
2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]acetamide
CID 58494409
2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 45101416
3-[[2-[2-[(5-fluoro-2-pyridinyl)carbamoyl]-2-methylpyrrolidin-1-yl]pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
CID 66971775
2-chloro-7-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
CID 87343896
N-(5-methyl-1H-pyrazol-3-yl)-2-(3-phenylpiperidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
CID 68844084

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate?
The IUPAC name of [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate (CID 66985027) is [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate.
What is the SMILES notation for [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate?
The canonical SMILES for [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate is Cc1cc(Nc2nc([C@@H](OC(=O)C(C)N)c3ccc(F)cc3)nc3cccn23)n[nH]1.
What is the InChIKey of [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate?
The InChIKey is BXFMKIGDHDNCIP-TYJDENFWSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-11-10-15(27-26-11)23-20-25-18(24-16-4-3-9-28(16)20)17(30-19(29)12(2)22)13-5-7-14(21)8-6-13/h3-10,12,17H,22H2,1-2H3,(H2,23,24,25,26,27)/t12?,17-/m0/s1.
What are the key properties of [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate?
[(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate has a molecular weight of 409.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]methyl] 2-aminopropanoate is sourced from PubChem (CID 66985027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).