1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone

C22H24FN7O2 — CID 175216830

IUPAC1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone
SMILESC[C@H](Cc1cn[nH]n1)OCC(=O)N1Cc2cnc(NC3Cc4ccc(F)cc4C3)nc2C1
InChIInChI=1S/C22H24FN7O2/c1-13(4-19-9-25-29-28-19)32-12-21(31)30-10-16-8-24-22(27-20(16)11-30)26-18-6-14-2-3-17(23)5-15(14)7-18/h2-3,5,8-9,13,18H,4,6-7,10-12H2,1H3,(H,24,26,27)(H,25,28,29)/t13-,18?/m1/s1
InChIKeyQECNUSWHEZLHRP-YJJYDOSJSA-N
MW437.48 g/mol
LogP1.80
Rot. Bonds7

About 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone

1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone (PubChem CID 175216830) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone.

Molecular Properties

Compound Name1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone
PubChem CID175216830
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone
SMILESC[C@H](Cc1cn[nH]n1)OCC(=O)N1Cc2cnc(NC3Cc4ccc(F)cc4C3)nc2C1
InChIInChI=1S/C22H24FN7O2/c1-13(4-19-9-25-29-28-19)32-12-21(31)30-10-16-8-24-22(27-20(16)11-30)26-18-6-14-2-3-17(23)5-15(14)7-18/h2-3,5,8-9,13,18H,4,6-7,10-12H2,1H3,(H,24,26,27)(H,25,28,29)/t13-,18?/m1/s1
InChIKeyQECNUSWHEZLHRP-YJJYDOSJSA-N
XLogP1.80
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?
The IUPAC name of 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone (CID 175216830) is 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone.
What is the SMILES notation for 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?
The canonical SMILES for 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone is C[C@H](Cc1cn[nH]n1)OCC(=O)N1Cc2cnc(NC3Cc4ccc(F)cc4C3)nc2C1.
What is the InChIKey of 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?
The InChIKey is QECNUSWHEZLHRP-YJJYDOSJSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-13(4-19-9-25-29-28-19)32-12-21(31)30-10-16-8-24-22(27-20(16)11-30)26-18-6-14-2-3-17(23)5-15(14)7-18/h2-3,5,8-9,13,18H,4,6-7,10-12H2,1H3,(H,24,26,27)(H,25,28,29)/t13-,18?/m1/s1.
What are the key properties of 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?
1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone has a molecular weight of 437.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone is sourced from PubChem (CID 175216830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).