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

C22H25N7O2 — CID 154663278

IUPAC1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone
SMILESC[C@@H](Cc1cn[nH]n1)OCC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
InChIInChI=1S/C22H25N7O2/c1-14(6-19-10-24-28-27-19)31-13-21(30)29-11-17-9-23-22(26-20(17)12-29)25-18-7-15-4-2-3-5-16(15)8-18/h2-5,9-10,14,18H,6-8,11-13H2,1H3,(H,23,25,26)(H,24,27,28)/t14-/m0/s1
InChIKeySUJZJMGPGBQJII-AWEZNQCLSA-N
MW419.49 g/mol
LogP1.66
Rot. Bonds7

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

1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone (PubChem CID 154663278) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone
PubChem CID154663278
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone
SMILESC[C@@H](Cc1cn[nH]n1)OCC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
InChIInChI=1S/C22H25N7O2/c1-14(6-19-10-24-28-27-19)31-13-21(30)29-11-17-9-23-22(26-20(17)12-29)25-18-7-15-4-2-3-5-16(15)8-18/h2-5,9-10,14,18H,6-8,11-13H2,1H3,(H,23,25,26)(H,24,27,28)/t14-/m0/s1
InChIKeySUJZJMGPGBQJII-AWEZNQCLSA-N
XLogP1.66
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-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-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?
The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone (CID 154663278) is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone.
What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?
The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone is C[C@@H](Cc1cn[nH]n1)OCC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1.
What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?
The InChIKey is SUJZJMGPGBQJII-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14(6-19-10-24-28-27-19)31-13-21(30)29-11-17-9-23-22(26-20(17)12-29)25-18-7-15-4-2-3-5-16(15)8-18/h2-5,9-10,14,18H,6-8,11-13H2,1H3,(H,23,25,26)(H,24,27,28)/t14-/m0/s1.
What are the key properties of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone?
1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone has a molecular weight of 419.49 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[(2S)-1-(2H-triazol-4-yl)propan-2-yl]oxyethanone is sourced from PubChem (CID 154663278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).