2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C28H26FN7O2 — CID 129012399

IUPAC2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]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)Nc1ncnc3[nH]cc(Cc4cc(O)cc(F)c4)c13)N2
InChIInChI=1S/C28H26FN7O2/c1-16-8-9-35-24(16)28(38)36(21-6-4-3-5-7-21)27(34-35)17(2)33-26-23-19(14-30-25(23)31-15-32-26)10-18-11-20(29)13-22(37)12-18/h3-9,11-15,17,27,34,37H,10H2,1-2H3,(H2,30,31,32,33)/t17-,27?/m0/s1
InChIKeyKNNMPQUKWNPFLV-OIGLVOGNSA-N
MW511.56 g/mol
LogP4.53
Rot. Bonds6

About 2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 129012399) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]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-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID129012399
Molecular FormulaC28H26FN7O2
Molecular Weight511.56 g/mol
Exact Mass511.21
IUPAC Name2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]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)Nc1ncnc3[nH]cc(Cc4cc(O)cc(F)c4)c13)N2
InChIInChI=1S/C28H26FN7O2/c1-16-8-9-35-24(16)28(38)36(21-6-4-3-5-7-21)27(34-35)17(2)33-26-23-19(14-30-25(23)31-15-32-26)10-18-11-20(29)13-22(37)12-18/h3-9,11-15,17,27,34,37H,10H2,1-2H3,(H2,30,31,32,33)/t17-,27?/m0/s1
InChIKeyKNNMPQUKWNPFLV-OIGLVOGNSA-N
XLogP4.53
TPSA111.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]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-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 129012399) is 2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]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-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]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-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]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)Nc1ncnc3[nH]cc(Cc4cc(O)cc(F)c4)c13)N2.
What is the InChIKey of 2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KNNMPQUKWNPFLV-OIGLVOGNSA-N. The full InChI is InChI=1S/C28H26FN7O2/c1-16-8-9-35-24(16)28(38)36(21-6-4-3-5-7-21)27(34-35)17(2)33-26-23-19(14-30-25(23)31-15-32-26)10-18-11-20(29)13-22(37)12-18/h3-9,11-15,17,27,34,37H,10H2,1-2H3,(H2,30,31,32,33)/t17-,27?/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]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 511.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-[(3-fluoro-5-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]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 129012399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).