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

C27H23N7O2 — CID 73776652

IUPAC2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1=C2C(=O)N(C(=NN2C=C1)[C@H](C)NC3=NC=NC4=C3C(=CN4)C5=CC=C(C=C5)O)C6=CC=CC=C6
InChIInChI=1S/C27H23N7O2/c1-16-12-13-33-23(16)27(36)34(19-6-4-3-5-7-19)26(32-33)17(2)31-25-22-21(14-28-24(22)29-15-30-25)18-8-10-20(35)11-9-18/h3-15,17,35H,1-2H3,(H2,28,29,30,31)/t17-/m0/s1
InChIKeyLAOPBSKJOXMHRY-KRWDZBQOSA-N
MW477.50 g/mol
LogP4.80
Rot. Bonds5

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

2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 73776652) has the molecular formula C27H23N7O2 and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID73776652
Molecular FormulaC27H23N7O2
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1=C2C(=O)N(C(=NN2C=C1)[C@H](C)NC3=NC=NC4=C3C(=CN4)C5=CC=C(C=C5)O)C6=CC=CC=C6
InChIInChI=1S/C27H23N7O2/c1-16-12-13-33-23(16)27(36)34(19-6-4-3-5-7-19)26(32-33)17(2)31-25-22-21(14-28-24(22)29-15-30-25)18-8-10-20(35)11-9-18/h3-15,17,35H,1-2H3,(H2,28,29,30,31)/t17-/m0/s1
InChIKeyLAOPBSKJOXMHRY-KRWDZBQOSA-N
XLogP4.80
TPSA111.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity825

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2,3-d]Pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide
CID 90102336
2-[(1S)-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 73774946
2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73774948
CID 73775546
CID 73775546
2-[(1S)-1-[[5-(2-hydroxy-3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775798
2-[(1S)-1-[[5-(3-hydroxyphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775801
(S)-4-Amino-N-(3-hydroxyphenyl)-6-((1-(5-methyl-4-oxo-3-phenyl-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl)amino)pyrimidine-5-carboxamide
CID 73776065
2-[(1S)-1-[[5-(4-hydroxy-3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776070
2-[(1S)-1-[[6-amino-5-(3-chloro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776213
2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776786
(S)-2-(1-((6-Amino-5-(3-hydroxy-5-(trifluoromethyl)phenyl)pyrimidin-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 73776787
2-[(1S)-1-[[5-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 155543933

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 73776652) is 2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CC1=C2C(=O)N(C(=NN2C=C1)[C@H](C)NC3=NC=NC4=C3C(=CN4)C5=CC=C(C=C5)O)C6=CC=CC=C6.
What is the InChIKey of 2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is LAOPBSKJOXMHRY-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23N7O2/c1-16-12-13-33-23(16)27(36)34(19-6-4-3-5-7-19)26(32-33)17(2)31-25-22-21(14-28-24(22)29-15-30-25)18-8-10-20(35)11-9-18/h3-15,17,35H,1-2H3,(H2,28,29,30,31)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 477.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 73776652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).