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

C22H25N7O2 — CID 154663293

IUPAC(2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one
SMILESC[C@H](OCCc1cn[nH]n1)C(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
InChIInChI=1S/C22H25N7O2/c1-14(31-7-6-18-11-24-28-27-18)21(30)29-12-17-10-23-22(26-20(17)13-29)25-19-8-15-4-2-3-5-16(15)9-19/h2-5,10-11,14,19H,6-9,12-13H2,1H3,(H,23,25,26)(H,24,27,28)/t14-/m0/s1
InChIKeyYWVOESXAGJPULV-AWEZNQCLSA-N
MW419.49 g/mol
LogP1.66
Rot. Bonds7

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

(2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one (PubChem CID 154663293) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one
PubChem CID154663293
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one
SMILESC[C@H](OCCc1cn[nH]n1)C(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
InChIInChI=1S/C22H25N7O2/c1-14(31-7-6-18-11-24-28-27-18)21(30)29-12-17-10-23-22(26-20(17)13-29)25-19-8-15-4-2-3-5-16(15)9-19/h2-5,10-11,14,19H,6-9,12-13H2,1H3,(H,23,25,26)(H,24,27,28)/t14-/m0/s1
InChIKeyYWVOESXAGJPULV-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 (2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one?
The IUPAC name of (2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one (CID 154663293) is (2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one.
What is the SMILES notation for (2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one?
The canonical SMILES for (2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one is C[C@H](OCCc1cn[nH]n1)C(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1.
What is the InChIKey of (2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one?
The InChIKey is YWVOESXAGJPULV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14(31-7-6-18-11-24-28-27-18)21(30)29-12-17-10-23-22(26-20(17)13-29)25-19-8-15-4-2-3-5-16(15)9-19/h2-5,10-11,14,19H,6-9,12-13H2,1H3,(H,23,25,26)(H,24,27,28)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one?
(2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one 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 (2S)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one is sourced from PubChem (CID 154663293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).