1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone

C22H23F2N7O2 — CID 175208511

IUPAC1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone
SMILESCC(Cc1cn[nH]n1)OCC(=O)N1Cc2cnc(NC3Cc4cc(F)c(F)cc4C3)nc2C1
InChIInChI=1S/C22H23F2N7O2/c1-12(2-17-8-26-30-29-17)33-11-21(32)31-9-15-7-25-22(28-20(15)10-31)27-16-3-13-5-18(23)19(24)6-14(13)4-16/h5-8,12,16H,2-4,9-11H2,1H3,(H,25,27,28)(H,26,29,30)
InChIKeyLPWURPUCRIIWIR-UHFFFAOYSA-N
MW455.47 g/mol
LogP1.94
Rot. Bonds7

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

1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone (PubChem CID 175208511) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone.

Molecular Properties

Compound Name1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone
PubChem CID175208511
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Name1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone
SMILESCC(Cc1cn[nH]n1)OCC(=O)N1Cc2cnc(NC3Cc4cc(F)c(F)cc4C3)nc2C1
InChIInChI=1S/C22H23F2N7O2/c1-12(2-17-8-26-30-29-17)33-11-21(32)31-9-15-7-25-22(28-20(15)10-31)27-16-3-13-5-18(23)19(24)6-14(13)4-16/h5-8,12,16H,2-4,9-11H2,1H3,(H,25,27,28)(H,26,29,30)
InChIKeyLPWURPUCRIIWIR-UHFFFAOYSA-N
XLogP1.94
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone?
The IUPAC name of 1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone (CID 175208511) is 1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone.
What is the SMILES notation for 1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone?
The canonical SMILES for 1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone is CC(Cc1cn[nH]n1)OCC(=O)N1Cc2cnc(NC3Cc4cc(F)c(F)cc4C3)nc2C1.
What is the InChIKey of 1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone?
The InChIKey is LPWURPUCRIIWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c1-12(2-17-8-26-30-29-17)33-11-21(32)31-9-15-7-25-22(28-20(15)10-31)27-16-3-13-5-18(23)19(24)6-14(13)4-16/h5-8,12,16H,2-4,9-11H2,1H3,(H,25,27,28)(H,26,29,30).
What are the key properties of 1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone?
1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone has a molecular weight of 455.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-(2H-triazol-4-yl)propan-2-yloxy]ethanone is sourced from PubChem (CID 175208511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).