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

C30H36FN7O2 — CID 158668780

IUPAC2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H36FN7O2/c1-3-28(39)38-13-12-36(16-22(38)10-11-32)29-25-17-37(27-9-8-20-6-4-5-7-24(20)27)18-26(25)33-30(34-29)40-19-23-14-21(31)15-35(23)2/h3-7,21-23,27H,1,8-10,12-19H2,2H3/t21-,22-,23-,27?/m0/s1
InChIKeyIDRPNENFEVGBBA-BMZHVFJKSA-N
MW545.66 g/mol
LogP3.02
Rot. Bonds7

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

2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 158668780) has the molecular formula C30H36FN7O2 and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID158668780
Molecular FormulaC30H36FN7O2
Molecular Weight545.66 g/mol
Exact Mass545.29
IUPAC Name2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H36FN7O2/c1-3-28(39)38-13-12-36(16-22(38)10-11-32)29-25-17-37(27-9-8-20-6-4-5-7-24(20)27)18-26(25)33-30(34-29)40-19-23-14-21(31)15-35(23)2/h3-7,21-23,27H,1,8-10,12-19H2,2H3/t21-,22-,23-,27?/m0/s1
InChIKeyIDRPNENFEVGBBA-BMZHVFJKSA-N
XLogP3.02
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 158668780) is 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-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-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-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]3C[C@H](F)CN3C)nc3c2CN(C2CCc4ccccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is IDRPNENFEVGBBA-BMZHVFJKSA-N. The full InChI is InChI=1S/C30H36FN7O2/c1-3-28(39)38-13-12-36(16-22(38)10-11-32)29-25-17-37(27-9-8-20-6-4-5-7-24(20)27)18-26(25)33-30(34-29)40-19-23-14-21(31)15-35(23)2/h3-7,21-23,27H,1,8-10,12-19H2,2H3/t21-,22-,23-,27?/m0/s1.
What are the key properties of 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 545.66 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 158668780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).