2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C23H24N10O — CID 129012379

IUPAC2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc(N)c1-c1cnc(N)nc1)N2
InChIInChI=1S/C23H24N10O/c1-13-8-9-32-18(13)22(34)33(16-6-4-3-5-7-16)21(31-32)14(2)30-20-17(19(24)28-12-29-20)15-10-26-23(25)27-11-15/h3-12,14,21,31H,1-2H3,(H2,25,26,27)(H3,24,28,29,30)/t14-,21?/m0/s1
InChIKeyVMEVJBQWJOOTKY-YXWRBFHGSA-N
MW456.51 g/mol
LogP2.24
Rot. Bonds5

About 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 129012379) has the molecular formula C23H24N10O and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID129012379
Molecular FormulaC23H24N10O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc(N)c1-c1cnc(N)nc1)N2
InChIInChI=1S/C23H24N10O/c1-13-8-9-32-18(13)22(34)33(16-6-4-3-5-7-16)21(31-32)14(2)30-20-17(19(24)28-12-29-20)15-10-26-23(25)27-11-15/h3-12,14,21,31H,1-2H3,(H2,25,26,27)(H3,24,28,29,30)/t14-,21?/m0/s1
InChIKeyVMEVJBQWJOOTKY-YXWRBFHGSA-N
XLogP2.24
TPSA152.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012416
N-[4-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide
CID 129012441
[3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea
CID 90102985
2-[1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90102615
2-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118433912
N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide
CID 118433906
2-[1-[[6-amino-5-[3-(difluoromethyl)-5-hydroxyphenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118433877
3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
CID 122550104
N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-2,4-dihydroxybenzenesulfonamide
CID 118433751
8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one
CID 155191435
N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide
CID 118433764
N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide
CID 118433846

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 129012379) is 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc(N)c1-c1cnc(N)nc1)N2.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is VMEVJBQWJOOTKY-YXWRBFHGSA-N. The full InChI is InChI=1S/C23H24N10O/c1-13-8-9-32-18(13)22(34)33(16-6-4-3-5-7-16)21(31-32)14(2)30-20-17(19(24)28-12-29-20)15-10-26-23(25)27-11-15/h3-12,14,21,31H,1-2H3,(H2,25,26,27)(H3,24,28,29,30)/t14-,21?/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 456.51 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 129012379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).