6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione

C25H22FN9O4 — CID 175921829

IUPAC6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione
SMILESCN1Cn2c(=O)c3ccc(Nc4ncc(-c5nnco5)c(N[C@H](CO)c5ccccc5)n4)c(F)c3n2CC1=O
InChIInChI=1S/C25H22FN9O4/c1-33-13-35-24(38)15-7-8-17(20(26)21(15)34(35)10-19(33)37)30-25-27-9-16(23-32-28-12-39-23)22(31-25)29-18(11-36)14-5-3-2-4-6-14/h2-9,12,18,36H,10-11,13H2,1H3,(H2,27,29,30,31)/t18-/m1/s1
InChIKeyNWRIEAUWYLBGLQ-GOSISDBHSA-N
MW531.51 g/mol
LogP2.10
Rot. Bonds7

About 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione

6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione (PubChem CID 175921829) has the molecular formula C25H22FN9O4 and a molecular weight of 531.51 g/mol. Its IUPAC name is 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione.

Molecular Properties

Compound Name6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione
PubChem CID175921829
Molecular FormulaC25H22FN9O4
Molecular Weight531.51 g/mol
Exact Mass531.18
IUPAC Name6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione
SMILESCN1Cn2c(=O)c3ccc(Nc4ncc(-c5nnco5)c(N[C@H](CO)c5ccccc5)n4)c(F)c3n2CC1=O
InChIInChI=1S/C25H22FN9O4/c1-33-13-35-24(38)15-7-8-17(20(26)21(15)34(35)10-19(33)37)30-25-27-9-16(23-32-28-12-39-23)22(31-25)29-18(11-36)14-5-3-2-4-6-14/h2-9,12,18,36H,10-11,13H2,1H3,(H2,27,29,30,31)/t18-/m1/s1
InChIKeyNWRIEAUWYLBGLQ-GOSISDBHSA-N
XLogP2.10
TPSA156.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione?
The IUPAC name of 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione (CID 175921829) is 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione.
What is the SMILES notation for 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione?
The canonical SMILES for 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione is CN1Cn2c(=O)c3ccc(Nc4ncc(-c5nnco5)c(N[C@H](CO)c5ccccc5)n4)c(F)c3n2CC1=O.
What is the InChIKey of 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione?
The InChIKey is NWRIEAUWYLBGLQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22FN9O4/c1-33-13-35-24(38)15-7-8-17(20(26)21(15)34(35)10-19(33)37)30-25-27-9-16(23-32-28-12-39-23)22(31-25)29-18(11-36)14-5-3-2-4-6-14/h2-9,12,18,36H,10-11,13H2,1H3,(H2,27,29,30,31)/t18-/m1/s1.
What are the key properties of 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione?
6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione has a molecular weight of 531.51 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methyl-1,4-dihydro-[1,2,4]triazino[1,2-a]indazole-3,10-dione is sourced from PubChem (CID 175921829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).