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

C28H33ClFN7O2 — CID 156843351

IUPAC2-[(2S)-4-[6-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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]3CCCN3C)nc3c2CN(Cc2ccc(F)cc2Cl)C3)C[C@@H]1CC#N
InChIInChI=1S/C28H33ClFN7O2/c1-3-26(38)37-12-11-36(15-21(37)8-9-31)27-23-16-35(14-19-6-7-20(30)13-24(19)29)17-25(23)32-28(33-27)39-18-22-5-4-10-34(22)2/h3,6-7,13,21-22H,1,4-5,8,10-12,14-18H2,2H3/t21-,22-/m0/s1
InChIKeyACXCGMMLUAYEHB-VXKWHMMOSA-N
MW554.07 g/mol
LogP3.37
Rot. Bonds8

About 2-[(2S)-4-[6-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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-chloro-4-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843351) has the molecular formula C28H33ClFN7O2 and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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-chloro-4-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID156843351
Molecular FormulaC28H33ClFN7O2
Molecular Weight554.07 g/mol
Exact Mass553.24
IUPAC Name2-[(2S)-4-[6-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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]3CCCN3C)nc3c2CN(Cc2ccc(F)cc2Cl)C3)C[C@@H]1CC#N
InChIInChI=1S/C28H33ClFN7O2/c1-3-26(38)37-12-11-36(15-21(37)8-9-31)27-23-16-35(14-19-6-7-20(30)13-24(19)29)17-25(23)32-28(33-27)39-18-22-5-4-10-34(22)2/h3,6-7,13,21-22H,1,4-5,8,10-12,14-18H2,2H3/t21-,22-/m0/s1
InChIKeyACXCGMMLUAYEHB-VXKWHMMOSA-N
XLogP3.37
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.07
LogP ≤ 53.37
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-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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-chloro-4-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843351) is 2-[(2S)-4-[6-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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]3CCCN3C)nc3c2CN(Cc2ccc(F)cc2Cl)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is ACXCGMMLUAYEHB-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H33ClFN7O2/c1-3-26(38)37-12-11-36(15-21(37)8-9-31)27-23-16-35(14-19-6-7-20(30)13-24(19)29)17-25(23)32-28(33-27)39-18-22-5-4-10-34(22)2/h3,6-7,13,21-22H,1,4-5,8,10-12,14-18H2,2H3/t21-,22-/m0/s1.
What are the key properties of 2-[(2S)-4-[6-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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 554.07 g/mol, XLogP of 3.37, 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-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-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 156843351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).