2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H35F2N7O2 — CID 156843610

IUPAC2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H35F2N7O2/c1-3-27(40)39-13-12-37(15-21(39)10-11-33)28-24-16-38(26-9-8-20-6-4-5-7-23(20)26)17-25(24)34-29(35-28)41-18-22-14-30(31,32)19-36(22)2/h3-7,21-22,26H,1,8-10,12-19H2,2H3/t21-,22-,26?/m0/s1
InChIKeyXVZMULZOERRKJJ-PFXBLUCKSA-N
MW563.65 g/mol
LogP3.31
Rot. Bonds7

About 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843610) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID156843610
Molecular FormulaC30H35F2N7O2
Molecular Weight563.65 g/mol
Exact Mass563.28
IUPAC Name2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H35F2N7O2/c1-3-27(40)39-13-12-37(15-21(39)10-11-33)28-24-16-38(26-9-8-20-6-4-5-7-23(20)26)17-25(24)34-29(35-28)41-18-22-14-30(31,32)19-36(22)2/h3-7,21-22,26H,1,8-10,12-19H2,2H3/t21-,22-,26?/m0/s1
InChIKeyXVZMULZOERRKJJ-PFXBLUCKSA-N
XLogP3.31
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843610) is 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is XVZMULZOERRKJJ-PFXBLUCKSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-3-27(40)39-13-12-37(15-21(39)10-11-33)28-24-16-38(26-9-8-20-6-4-5-7-23(20)26)17-25(24)34-29(35-28)41-18-22-14-30(31,32)19-36(22)2/h3-7,21-22,26H,1,8-10,12-19H2,2H3/t21-,22-,26?/m0/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 563.65 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).