2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C33H27F3N8O3 — CID 129012384

IUPAC2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESN#Cc1ccn2c1C(=O)N(c1cc(F)cc(F)c1)C([C@H](CCOCc1ccccc1)Nc1ncnc(N)c1-c1cc(O)cc(F)c1)N2
InChIInChI=1S/C33H27F3N8O3/c34-22-10-21(11-26(45)15-22)28-30(38)39-18-40-31(28)41-27(7-9-47-17-19-4-2-1-3-5-19)32-42-43-8-6-20(16-37)29(43)33(46)44(32)25-13-23(35)12-24(36)14-25/h1-6,8,10-15,18,27,32,42,45H,7,9,17H2,(H3,38,39,40,41)/t27-,32?/m0/s1
InChIKeyLHTGDFWZDKUJFE-BSXJZHEVSA-N
MW640.63 g/mol
LogP5.14
Rot. Bonds10

About 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 129012384) has the molecular formula C33H27F3N8O3 and a molecular weight of 640.63 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID129012384
Molecular FormulaC33H27F3N8O3
Molecular Weight640.63 g/mol
Exact Mass640.22
IUPAC Name2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESN#Cc1ccn2c1C(=O)N(c1cc(F)cc(F)c1)C([C@H](CCOCc1ccccc1)Nc1ncnc(N)c1-c1cc(O)cc(F)c1)N2
InChIInChI=1S/C33H27F3N8O3/c34-22-10-21(11-26(45)15-22)28-30(38)39-18-40-31(28)41-27(7-9-47-17-19-4-2-1-3-5-19)32-42-43-8-6-20(16-37)29(43)33(46)44(32)25-13-23(35)12-24(36)14-25/h1-6,8,10-15,18,27,32,42,45H,7,9,17H2,(H3,38,39,40,41)/t27-,32?/m0/s1
InChIKeyLHTGDFWZDKUJFE-BSXJZHEVSA-N
XLogP5.14
TPSA154.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 129012384) is 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is N#Cc1ccn2c1C(=O)N(c1cc(F)cc(F)c1)C([C@H](CCOCc1ccccc1)Nc1ncnc(N)c1-c1cc(O)cc(F)c1)N2.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is LHTGDFWZDKUJFE-BSXJZHEVSA-N. The full InChI is InChI=1S/C33H27F3N8O3/c34-22-10-21(11-26(45)15-22)28-30(38)39-18-40-31(28)41-27(7-9-47-17-19-4-2-1-3-5-19)32-42-43-8-6-20(16-37)29(43)33(46)44(32)25-13-23(35)12-24(36)14-25/h1-6,8,10-15,18,27,32,42,45H,7,9,17H2,(H3,38,39,40,41)/t27-,32?/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 640.63 g/mol, XLogP of 5.14, 10 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-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]-3-phenylmethoxypropyl]-3-(3,5-difluorophenyl)-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 129012384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).