2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C29H34F3N7O2 — CID 156843794

IUPAC2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C(C(F)(F)F)N(Cc2ccccc2)C3)C[C@@H]1CC#N
InChIInChI=1S/C29H34F3N7O2/c1-3-24(40)39-15-14-37(17-21(39)11-12-33)27-25-23(34-28(35-27)41-19-22-10-7-13-36(22)2)18-38(26(25)29(30,31)32)16-20-8-5-4-6-9-20/h3-6,8-9,21-22,26H,1,7,10-11,13-19H2,2H3/t21-,22-,26?/m0/s1
InChIKeyXBOBFZCWFXQTDD-PFXBLUCKSA-N
MW569.63 g/mol
LogP3.69
Rot. Bonds8

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

2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843794) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID156843794
Molecular FormulaC29H34F3N7O2
Molecular Weight569.63 g/mol
Exact Mass569.27
IUPAC Name2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C(C(F)(F)F)N(Cc2ccccc2)C3)C[C@@H]1CC#N
InChIInChI=1S/C29H34F3N7O2/c1-3-24(40)39-15-14-37(17-21(39)11-12-33)27-25-23(34-28(35-27)41-19-22-10-7-13-36(22)2)18-38(26(25)29(30,31)32)16-20-8-5-4-6-9-20/h3-6,8-9,21-22,26H,1,7,10-11,13-19H2,2H3/t21-,22-,26?/m0/s1
InChIKeyXBOBFZCWFXQTDD-PFXBLUCKSA-N
XLogP3.69
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 53.69
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-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843794) is 2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-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-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-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]3CCCN3C)nc3c2C(C(F)(F)F)N(Cc2ccccc2)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is XBOBFZCWFXQTDD-PFXBLUCKSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-3-24(40)39-15-14-37(17-21(39)11-12-33)27-25-23(34-28(35-27)41-19-22-10-7-13-36(22)2)18-38(26(25)29(30,31)32)16-20-8-5-4-6-9-20/h3-6,8-9,21-22,26H,1,7,10-11,13-19H2,2H3/t21-,22-,26?/m0/s1.
What are the key properties of 2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 569.63 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).